git: 322c0325932a - main - science/votca: Update 2021.2-18560 -> 2022
- Go to: [ bottom of page ] [ top of archives ] [ this month ]
Date: Mon, 24 Jan 2022 21:28:17 UTC
The branch main has been updated by yuri:
URL: https://cgit.FreeBSD.org/ports/commit/?id=322c0325932a5a2f6ed89821f82f27a3edddef8f
commit 322c0325932a5a2f6ed89821f82f27a3edddef8f
Author: Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-24 21:27:12 +0000
Commit: Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-01-24 21:28:00 +0000
science/votca: Update 2021.2-18560 -> 2022
Reported by: portscout
---
science/votca/Makefile | 15 +-
science/votca/distinfo | 16 +-
science/votca/pkg-plist | 1786 +----------------------------------------------
3 files changed, 11 insertions(+), 1806 deletions(-)
diff --git a/science/votca/Makefile b/science/votca/Makefile
index 8a8df90d646f..6a44d3ab2fe0 100644
--- a/science/votca/Makefile
+++ b/science/votca/Makefile
@@ -1,7 +1,6 @@
PORTNAME= votca
DISTVERSIONPREFIX= v
-DISTVERSION= 2021.2-18560
-DISTVERSIONSUFFIX= -gfbe18d971
+DISTVERSION= 2022
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
@@ -33,20 +32,14 @@ TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
USES= cmake compiler:c++14-lang eigen:3 perl5 pkgconfig python:run \
shebangfix
-USE_LDCONFIG= yes
-
USE_GITHUB= yes
-GH_TUPLE= \
- votca:tools:9c102e0:tools/tools \
- votca:csg:da5c1dc:csg/csg \
- votca:xtp:2a31d70:xtp/xtp \
- votca:csg-tutorials:2b7b657:csg_tutorials/csg-tutorials \
- votca:xtp-tutorials:8576616:xtp_tutorials/xtp-tutorials
+USE_LDCONFIG= yes
SHEBANG_GLOB= *.sh *.pl *.py
SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in \
tools/scripts/votca_compare.in tools/scripts/votca_help2doc.in \
xtp/scripts/xtp_update_mapfile.in xtp/scripts/xtp_basisset.in xtp/share/benchmark/xtp_benchmark.in xtp/scripts/xtp_autogen_mapping.in \
+ xtp/scripts/xtp_modify_jobfile.in \
xtp/scripts/xtp_qmmm2qm.in
CMAKE_ON= BUILD_XTP
@@ -59,7 +52,7 @@ OPTIONS_SUB= yes
APPS_DESC= Build applications
APPS_CMAKE_BOOL= BUILD_CSGAPPS
-do-test: # 6 testscases are known to fail: https://github.com/votca/votca/issues/760
+do-test: # 6 testscases are known to fail: https://github.com/votca/votca/issues/760 ; https://github.com/votca/votca/issues/957
@cd ${BUILD_WRKSRC} && \
${SETENV} ${CONFIGURE_ENV} ${CMAKE_BIN} ${CMAKE_ARGS} -DENABLE_TESTING:BOOL=ON ${CMAKE_SOURCE_PATH} && \
${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \
diff --git a/science/votca/distinfo b/science/votca/distinfo
index 6d8bf81e317e..aa8678ae2a3a 100644
--- a/science/votca/distinfo
+++ b/science/votca/distinfo
@@ -1,13 +1,3 @@
-TIMESTAMP = 1632873512
-SHA256 (votca-votca-v2021.2-18560-gfbe18d971_GH0.tar.gz) = b95e8705c4e7011ce824f9808926121dfe6b8c4b9cadfdafc49ea64738567053
-SIZE (votca-votca-v2021.2-18560-gfbe18d971_GH0.tar.gz) = 61676419
-SHA256 (votca-tools-9c102e0_GH0.tar.gz) = 56bca822b17c1480949092b029e56f85a42a3538efed82267f86817f22a466d5
-SIZE (votca-tools-9c102e0_GH0.tar.gz) = 118104
-SHA256 (votca-csg-da5c1dc_GH0.tar.gz) = 5cbd83be727c0667b41059305003d17e63c9988ffea50053f26b29454aa66c11
-SIZE (votca-csg-da5c1dc_GH0.tar.gz) = 4321436
-SHA256 (votca-xtp-2a31d70_GH0.tar.gz) = 3fc4847b13ed7de3481338597381aac4b0b4ce403b32397dd29f7dcac02c7d74
-SIZE (votca-xtp-2a31d70_GH0.tar.gz) = 2249718
-SHA256 (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 07445122641bd00d44099cd32f4dc5162115f48f3e79bf405e536d346ac68d0a
-SIZE (votca-csg-tutorials-2b7b657_GH0.tar.gz) = 5986504
-SHA256 (votca-xtp-tutorials-8576616_GH0.tar.gz) = b9126b21c08c2fbede1edfc2da926aa319475cecd101f36f2522fad8bdc9c046
-SIZE (votca-xtp-tutorials-8576616_GH0.tar.gz) = 46192744
+TIMESTAMP = 1643051357
+SHA256 (votca-votca-v2022_GH0.tar.gz) = eac5e34bd6304780ddb82edcd805c4ea7ac3f13224e61a339f7836e06c3fabaa
+SIZE (votca-votca-v2022_GH0.tar.gz) = 61688862
diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist
index 2a81235a8aee..b40a1a843190 100644
--- a/science/votca/pkg-plist
+++ b/science/votca/pkg-plist
@@ -26,6 +26,7 @@ bin/votca_property
bin/xtp_autogen_mapping
bin/xtp_basisset
bin/xtp_map
+bin/xtp_modify_jobfile
bin/xtp_parallel
bin/xtp_qmmm2qm
bin/xtp_run
@@ -308,6 +309,7 @@ man/man1/votca_property.1.gz
man/man1/xtp_autogen_mapping.1.gz
man/man1/xtp_basisset.1.gz
man/man1/xtp_map.1.gz
+man/man1/xtp_modify_jobfile.1.gz
man/man1/xtp_parallel.1.gz
man/man1/xtp_qmmm2qm.1.gz
man/man1/xtp_run.1.gz
@@ -328,515 +330,6 @@ man/man7/votca-tools.7.gz
%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/table.xvg
%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/topol.top
%%DATADIR%%/csg-tutorials/README.rst
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/settings_pre.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/svd.py
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/LJ1-LJ2/imc/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/README.rst
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/guide/README.rst
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/boltzmann_cmds
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/hexane.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/run_Boltzmann.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/force_matching/fmatch.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/force_matching/hexane.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/force_matching/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/README
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/fmatch.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/hexane.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/angle.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/bond.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/hexane_cg.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/angle.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/boltzmann_cmds
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/bond.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/run_Boltzmann.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/table_a1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/table_b1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/methanol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/methanol_opls.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/ME-ME.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/ME-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/WT-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/ME-ME.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/ME-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/WT-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/function_CKDg_ME_ME.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/function_CKDg_ME_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/function_CKDg_WT_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/methanol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/methanol_opls.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/ME-ME.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/ME-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/WT-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/re/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/ME-ME.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/ME-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/WT-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/function_CKDg_ME_ME.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/function_CKDg_ME_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/function_CKDg_WT_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/simplex/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/methanol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/methanol_opls.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/ME-ME.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/ME-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/WT-WT.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/re/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/ME-ME.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/ME-ME.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/ME-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/ME-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/WT-WT.aa.rdf
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/WT-WT.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/function_CKDg_ME_ME.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/function_CKDg_ME_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/function_CKDg_WT_WT.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/simplex/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/methanol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/methanol_opls.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/force_matching/fmatch.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/force_matching/methanol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/force_matching/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/rdf_methanol.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/ibi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/rdf_methanol.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/grompp0.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/grompp2.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/grompp3.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/rdf_methanol.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/methanol/imc_gromacs-remd/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/fmatch.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/propane.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/table_a1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/table_b1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/table_a1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/table_b1.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/imc/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/boltzmann_cmds
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/propane.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/run_boltzmann.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/run_fmatch.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/scripts/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/CG-CG.cma.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/dens_CG_CG_aim.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/rdf_CG_CG_aim.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/density/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/CG-CG.cma.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/function_CKDg.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/cma/simple/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/force_matching/fmatch.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/force_matching/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/force_matching/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/hncgn/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/CONFIG
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/CONTROL
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/FIELD
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/OUTPUT
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_dlpoly/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/spce.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/spce.py
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espresso/topol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/spce.py
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_espressopp/topol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_gromacs-multi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/spce.py
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_hoomd-blue/topol.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_lammps/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_lammps/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_lammps/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_lammps/spce.data
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_lammps/spce.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/ibi_pressure_wjk/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/imc/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/CG-CG.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/Extract_Energies.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/CG-CG.param.init
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/spce.data
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/re_lammps/spce.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/allplots.gp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/pot.fm
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/pot.ibm
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/pot.imc
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/allplots.gp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/pot.fm
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/pot.ibm
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/pot.imc
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/spce.data
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/realtime_lammps/spce.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/CG-CG.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/dens_CG_CG_aim.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/rdf_CG_CG_aim.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/density/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/CG-CG.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/function_CKDg.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/pressure/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/CG-CG.cma.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/CG-CG.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/CG-CG.simplex.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/function_CKDg.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/function_rdf_weight.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/grompp.prep.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/spce/simplex/simple/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/Urea.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/non-bonded.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/urea.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/water.itp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/water.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/A-A.pot.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/A-B.pot.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/B-B.pot.in
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/README
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/A-A.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/A-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/B-B.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/pre/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/cibi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/SOL-SOL.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/UR-SOL.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/UR-UR.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/ibi/topol.top
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/README
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/SOL-SOL.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/UR-SOL.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/UR-UR.dist.tgt
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/conf.gro
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/grompp.mdp
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/index.ndx
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/run.sh
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/settings.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/settings_2.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/settings_3.xml
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/table.xvg
-%%DATADIR%%/csg-tutorials/csg-tutorials-2b7b657/urea-water/kb-ibi/topol.top
%%DATADIR%%/csg-tutorials/guide/README.rst
%%DATADIR%%/csg-tutorials/hexane/atomistic/Extract_Energies.sh
%%DATADIR%%/csg-tutorials/hexane/atomistic/boltzmann_cmds
@@ -2715,7 +2208,7 @@ man/man7/votca-tools.7.gz
%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm.xml
%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/qmmm_mm.xml
%%DATADIR%%/xtp-tutorials/LAMMPS/Thiophene/system.xml
-%%DATADIR%%/xtp-tutorials/LICENSE.rst
+%%DATADIR%%/xtp-tutorials/LICENSE
%%DATADIR%%/xtp-tutorials/README.rst
%%DATADIR%%/xtp-tutorials/clean_notebooks.sh
%%DATADIR%%/xtp-tutorials/share/doc/XTP-TUTORIAL.rst
@@ -2725,1278 +2218,6 @@ man/man7/votca-tools.7.gz
%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CH4/methane.xyz
%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CO_geoopt/CO.xyz
%%DATADIR%%/xtp-tutorials/tools/dftgwbse_CO_geoopt/DFTGWBSE_OPTIMIZATION.ipynb
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/KMC_Methane/GROMACS_KMC.ipynb
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/KMC_Methane/change_energy.py
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/KMC_Methane/lifetimes.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MD_FILES/conf.gro
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MD_FILES/topol.tpr
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MP_FILES/Methane_e.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MP_FILES/Methane_h.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MP_FILES/Methane_n.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MP_FILES/Methane_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MP_FILES/Methane_s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/QC_FILES/methane.xyz
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/QMMM_GROMACS.ipynb
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/eqm.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/iqm.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/qmmm.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/qmmm_mm.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/system.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/LAMMPS_KMC.ipynb
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/newfile.data
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MD_FILES/traj.dump
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/log2mps.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/molpol.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/polar.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.gbw
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.inp
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.log
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.prop
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system.vpot
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/system_property.txt
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/log2mps.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/molpol.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/polar.xml
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.gbw
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.inp
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.log
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.prop
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system.vpot
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/system_property.txt
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_100_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_101_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_102_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_103_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_104_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_105_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_106_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_107_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_108_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_109_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_10_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_110_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_111_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_112_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_113_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_114_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_115_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_116_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_117_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_118_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_119_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_11_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_120_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_121_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_122_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_123_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_124_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_125_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_126_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_127_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_128_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_129_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_12_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_130_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_131_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_132_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_133_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_134_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_135_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_136_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_137_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_138_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_139_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_13_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_140_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_141_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_142_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_143_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_144_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_145_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_146_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_147_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_148_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_149_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_14_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_150_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_151_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_152_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_153_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_154_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_155_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_156_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_157_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_158_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_159_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_15_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_160_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_161_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_162_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_163_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_164_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_165_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_166_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_167_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_168_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_169_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_16_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_170_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_171_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_172_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_173_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_174_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_175_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_176_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_177_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_178_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_179_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_17_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_180_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_181_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_182_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_183_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_184_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_185_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_186_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_187_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_188_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_189_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_18_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_190_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_191_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_192_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_193_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_194_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_195_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_196_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_197_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_198_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_199_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_19_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_200_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_201_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_202_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_203_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_204_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_205_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_206_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_207_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_208_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_209_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_20_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_210_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_211_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_212_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_213_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_214_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_215_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_216_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_217_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_218_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_219_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_21_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_220_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_221_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_222_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_223_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_224_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_225_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_226_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_227_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_228_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_229_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_22_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_230_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_231_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_232_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_233_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_234_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_235_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_236_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_237_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_238_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_239_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_23_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_240_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_241_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_242_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_243_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_244_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_245_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_246_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_247_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_248_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_249_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_24_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_250_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_251_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_252_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_253_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_254_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_255_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_256_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_257_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_258_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_259_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_25_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_260_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_261_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_262_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_263_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_264_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_265_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_266_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_267_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_268_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_269_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_26_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_270_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_271_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_272_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_273_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_274_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_275_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_276_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_277_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_278_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_279_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_27_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_280_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_281_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_282_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_283_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_284_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_285_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_286_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_287_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_288_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_289_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_28_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_290_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_291_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_292_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_293_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_294_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_295_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_296_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_297_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_298_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_299_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_29_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_2_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_300_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_301_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_302_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_303_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_304_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_305_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_306_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_307_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_308_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_309_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_30_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_310_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_311_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_312_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_313_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_314_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_315_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_316_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_317_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_318_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_319_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_31_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_320_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_321_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_322_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_323_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_324_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_325_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_326_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_327_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_328_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_329_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_32_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_330_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_331_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_332_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_333_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_334_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_335_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_336_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_337_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_338_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_339_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_33_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_340_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_341_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_342_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_343_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_344_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_345_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_346_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_347_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_348_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_349_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_34_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_350_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_351_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_352_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_353_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_354_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_355_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_356_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_357_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_358_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_359_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_35_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_360_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_361_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_362_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_363_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_364_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_365_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_366_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_367_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_368_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_369_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_36_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_370_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_371_n2s1.mps
-%%DATADIR%%/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/MP_FILES/frame_10000/n2s1/thiophene_372_n2s1.mps
*** 930 LINES SKIPPED ***