Date: Sun, 12 Apr 2026 07:29:55 +0000 From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: e09116fe2193 - main - science/votca: update 202=?utf-8?Q?5.1 =E2=86=92?= 2026 Message-ID: <69db49f3.3adaa.293e6d84@gitrepo.freebsd.org>
index | next in thread | raw e-mail
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=e09116fe2193f0d882333936b38a76e79a542034 commit e09116fe2193f0d882333936b38a76e79a542034 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2026-04-12 07:21:04 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2026-04-12 07:29:42 +0000 science/votca: update 2025.1 → 2026 --- science/votca/Makefile | 8 +- science/votca/distinfo | 6 +- science/votca/pkg-plist | 704 +----------------------------------------------- 3 files changed, 9 insertions(+), 709 deletions(-) diff --git a/science/votca/Makefile b/science/votca/Makefile index 00c6a4de33b1..b4417e9fffc7 100644 --- a/science/votca/Makefile +++ b/science/votca/Makefile @@ -1,7 +1,6 @@ PORTNAME= votca DISTVERSIONPREFIX= v -DISTVERSION= 2025.1 -PORTREVISION= 2 +DISTVERSION= 2026 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -42,8 +41,7 @@ USE_GITHUB= yes USE_LDCONFIG= yes SHEBANG_GLOB= *.sh *.pl *.py -SHEBANG_FILES= csg/scripts/csg_call csg/scripts/csg_inverse \ - tools/scripts/votca_compare tools/scripts/votca_help2doc \ +SHEBANG_FILES= tools/scripts/votca_compare tools/scripts/votca_help2doc \ xtp/scripts/xtp_update_mapfile xtp/scripts/xtp_basisset xtp/share/benchmark/xtp_benchmark xtp/scripts/xtp_autogen_mapping \ xtp/scripts/xtp_modify_jobfile \ xtp/scripts/xtp_qmmm2qm @@ -73,6 +71,6 @@ do-test: # several tests fail, see https://github.com/votca/votca/issues/1098 ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} ${ALL_TARGET} && \ ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} test -# tests as of 2025.1: 100% tests passed, 0 tests failed out of 249 +# tests as of 2026: 100% tests passed, 0 tests failed out of 248 .include <bsd.port.mk> diff --git a/science/votca/distinfo b/science/votca/distinfo index 2c2f89fe0252..8cb30d3bf6af 100644 --- a/science/votca/distinfo +++ b/science/votca/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1760182463 -SHA256 (votca-votca-v2025.1_GH0.tar.gz) = 85b487d2b2a31f26869be422c98f816b95c88a4ab112ea4650cccd4c2706bdbf -SIZE (votca-votca-v2025.1_GH0.tar.gz) = 41332679 +TIMESTAMP = 1775976527 +SHA256 (votca-votca-v2026_GH0.tar.gz) = bf5827e93aecdfd040131ef8427f49efac4ea87d30882c2eb83fea16a054fbc8 +SIZE (votca-votca-v2026_GH0.tar.gz) = 40248995 diff --git a/science/votca/pkg-plist b/science/votca/pkg-plist index 49e9b526866e..ed3c04a24877 100644 --- a/science/votca/pkg-plist +++ b/science/votca/pkg-plist @@ -1,6 +1,4 @@ bin/VOTCARC.bash -bin/csg_boltzmann -bin/csg_call bin/csg_density bin/csg_dlptopol bin/csg_dump @@ -8,19 +6,15 @@ bin/csg_dump bin/csg_fmatch bin/csg_gmxtopol bin/csg_imc_solve -bin/csg_inverse bin/csg_map %%APPS%%bin/csg_orientcorr %%APPS%%bin/csg_part_dist %%APPS%%bin/csg_partial_rdf -bin/csg_property %%APPS%%bin/csg_radii -bin/csg_resample bin/csg_reupdate %%APPS%%bin/csg_sphericalorder bin/csg_stat %%APPS%%bin/csg_traj_force -bin/votca_property bin/xtp_autogen_mapping bin/xtp_basisset bin/xtp_map @@ -106,7 +100,6 @@ include/votca/tools/graphdistvisitor.h include/votca/tools/graphnode.h include/votca/tools/graphvisitor.h include/votca/tools/histogram.h -include/votca/tools/histogramnew.h include/votca/tools/identity.h include/votca/tools/lexical_cast.h include/votca/tools/linalg.h @@ -278,13 +271,11 @@ lib/cmake/VOTCA_XTP/VOTCA_XTPConfigVersion.cmake lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/VOTCA_XTP/VOTCA_XTP_Targets.cmake lib/libvotca_csg.so -lib/libvotca_csg.so.2025 +lib/libvotca_csg.so.2026 lib/libvotca_tools.so -lib/libvotca_tools.so.2025 +lib/libvotca_tools.so.2026 lib/libvotca_xtp.so -lib/libvotca_xtp.so.2025 -share/man/man1/csg_boltzmann.1.gz -share/man/man1/csg_call.1.gz +lib/libvotca_xtp.so.2026 share/man/man1/csg_density.1.gz share/man/man1/csg_dlptopol.1.gz share/man/man1/csg_dump.1.gz @@ -292,19 +283,15 @@ share/man/man1/csg_dump.1.gz share/man/man1/csg_fmatch.1.gz share/man/man1/csg_gmxtopol.1.gz share/man/man1/csg_imc_solve.1.gz -share/man/man1/csg_inverse.1.gz share/man/man1/csg_map.1.gz %%APPS%%share/man/man1/csg_orientcorr.1.gz %%APPS%%share/man/man1/csg_part_dist.1.gz %%APPS%%share/man/man1/csg_partial_rdf.1.gz -share/man/man1/csg_property.1.gz %%APPS%%share/man/man1/csg_radii.1.gz -share/man/man1/csg_resample.1.gz share/man/man1/csg_reupdate.1.gz %%APPS%%share/man/man1/csg_sphericalorder.1.gz share/man/man1/csg_stat.1.gz %%APPS%%share/man/man1/csg_traj_force.1.gz -share/man/man1/votca_property.1.gz share/man/man1/xtp_autogen_mapping.1.gz share/man/man1/xtp_basisset.1.gz share/man/man1/xtp_map.1.gz @@ -316,692 +303,7 @@ share/man/man1/xtp_tools.1.gz share/man/man1/xtp_update_mapfile.1.gz share/man/man7/votca-csg.7.gz share/man/man7/votca-tools.7.gz -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/conf.gro -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/grompp.mdp -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/index.ndx -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/run.sh -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/settings.xml -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/settings_pre.xml -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/svd.py -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/table.xvg -%%DATADIR%%/csg-tutorials/LJ1-LJ2/imc/topol.top -%%DATADIR%%/csg-tutorials/README.rst -%%DATADIR%%/csg-tutorials/hexane/atomistic/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/hexane/atomistic/boltzmann_cmds -%%DATADIR%%/csg-tutorials/hexane/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/hexane/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/hexane/atomistic/hexane.xml -%%DATADIR%%/csg-tutorials/hexane/atomistic/run.sh -%%DATADIR%%/csg-tutorials/hexane/atomistic/run_Boltzmann.sh -%%DATADIR%%/csg-tutorials/hexane/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/hexane/atomistic/topol.top -%%DATADIR%%/csg-tutorials/hexane/force_matching/fmatch.xml -%%DATADIR%%/csg-tutorials/hexane/force_matching/hexane.xml -%%DATADIR%%/csg-tutorials/hexane/force_matching/run.sh -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/README -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/fmatch.xml -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/hexane.xml -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/run.sh -%%DATADIR%%/csg-tutorials/hexane/hybrid_force_matching/topol.top -%%DATADIR%%/csg-tutorials/hexane/ibi_all/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_all/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_all/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_all/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/hexane/ibi_all/angle.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_all/bond.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_all/conf.gro -%%DATADIR%%/csg-tutorials/hexane/ibi_all/grompp.mdp -%%DATADIR%%/csg-tutorials/hexane/ibi_all/hexane_cg.xml -%%DATADIR%%/csg-tutorials/hexane/ibi_all/index.ndx -%%DATADIR%%/csg-tutorials/hexane/ibi_all/run.sh -%%DATADIR%%/csg-tutorials/hexane/ibi_all/settings.xml -%%DATADIR%%/csg-tutorials/hexane/ibi_all/table.xvg -%%DATADIR%%/csg-tutorials/hexane/ibi_all/topol.top -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/angle.xml -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/boltzmann_cmds -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/bond.xml -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/conf.gro -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/grompp.mdp -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/index.ndx -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/run.sh -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/run_Boltzmann.sh -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/settings.xml -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/table.xvg -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/table_a1.xvg -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/table_b1.xvg -%%DATADIR%%/csg-tutorials/hexane/ibi_nonbonded/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/methanol.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/methanol_opls.itp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/atomistic/water.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/ME-ME.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/ME-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/WT-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/re/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/ME-ME.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/ME-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/WT-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_ME_ME.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_ME_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_WT_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.062/simplex/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/methanol.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/methanol_opls.itp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/atomistic/water.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/ME-ME.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/ME-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/WT-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/re/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/ME-ME.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/ME-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/WT-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/function_CKDg_ME_ME.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/function_CKDg_ME_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/function_CKDg_WT_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.5/simplex/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/methanol.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/methanol_opls.itp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/atomistic/water.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/ME-ME.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/ME-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/WT-WT.param.init -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/re/topol.top -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/ME-ME.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/ME-ME.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/ME-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/ME-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/WT-WT.aa.rdf -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/WT-WT.simplex.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/conf.gro -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/function_CKDg_ME_ME.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/function_CKDg_ME_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/function_CKDg_WT_WT.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/index.ndx -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/run.sh -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/settings.xml -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/table.xvg -%%DATADIR%%/csg-tutorials/methanol-water/X_0.938/simplex/topol.top -%%DATADIR%%/csg-tutorials/methanol/atomistic/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/methanol/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/methanol/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol/atomistic/methanol.xml -%%DATADIR%%/csg-tutorials/methanol/atomistic/methanol_opls.itp -%%DATADIR%%/csg-tutorials/methanol/atomistic/run.sh -%%DATADIR%%/csg-tutorials/methanol/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/methanol/atomistic/topol.top -%%DATADIR%%/csg-tutorials/methanol/force_matching/fmatch.xml -%%DATADIR%%/csg-tutorials/methanol/force_matching/methanol.xml -%%DATADIR%%/csg-tutorials/methanol/force_matching/run.sh -%%DATADIR%%/csg-tutorials/methanol/ibi/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/methanol/ibi/conf.gro -%%DATADIR%%/csg-tutorials/methanol/ibi/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol/ibi/index.ndx -%%DATADIR%%/csg-tutorials/methanol/ibi/rdf_methanol.xvg -%%DATADIR%%/csg-tutorials/methanol/ibi/run.sh -%%DATADIR%%/csg-tutorials/methanol/ibi/settings.xml -%%DATADIR%%/csg-tutorials/methanol/ibi/table.xvg -%%DATADIR%%/csg-tutorials/methanol/ibi/topol.top -%%DATADIR%%/csg-tutorials/methanol/imc/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/methanol/imc/conf.gro -%%DATADIR%%/csg-tutorials/methanol/imc/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol/imc/index.ndx -%%DATADIR%%/csg-tutorials/methanol/imc/rdf_methanol.xvg -%%DATADIR%%/csg-tutorials/methanol/imc/run.sh -%%DATADIR%%/csg-tutorials/methanol/imc/settings.xml -%%DATADIR%%/csg-tutorials/methanol/imc/table.xvg -%%DATADIR%%/csg-tutorials/methanol/imc/topol.top -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/conf.gro -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/grompp.mdp -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/grompp0.mdp -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/grompp2.mdp -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/grompp3.mdp -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/index.ndx -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/rdf_methanol.xvg -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/run.sh -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/settings.xml -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/table.xvg -%%DATADIR%%/csg-tutorials/methanol/imc_gromacs-remd/topol.top -%%DATADIR%%/csg-tutorials/propane/atomistic/A-A.dist.new -%%DATADIR%%/csg-tutorials/propane/atomistic/A-B.dist.new -%%DATADIR%%/csg-tutorials/propane/atomistic/B-B.dist.new -%%DATADIR%%/csg-tutorials/propane/atomistic/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/propane/atomistic/angle.dist.new -%%DATADIR%%/csg-tutorials/propane/atomistic/bond.dist.new -%%DATADIR%%/csg-tutorials/propane/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/propane/atomistic/fmatch.xml -%%DATADIR%%/csg-tutorials/propane/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/atomistic/propane.xml -%%DATADIR%%/csg-tutorials/propane/atomistic/run.sh -%%DATADIR%%/csg-tutorials/propane/atomistic/topol.top -%%DATADIR%%/csg-tutorials/propane/ibi/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/propane/ibi/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/ibi/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/ibi/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/propane/ibi/conf.gro -%%DATADIR%%/csg-tutorials/propane/ibi/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/ibi/index.ndx -%%DATADIR%%/csg-tutorials/propane/ibi/run.sh -%%DATADIR%%/csg-tutorials/propane/ibi/settings.xml -%%DATADIR%%/csg-tutorials/propane/ibi/table.xvg -%%DATADIR%%/csg-tutorials/propane/ibi/table_a1.xvg -%%DATADIR%%/csg-tutorials/propane/ibi/table_b1.xvg -%%DATADIR%%/csg-tutorials/propane/ibi/topol.top -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-A.pot.in -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/A-B.pot.in -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/B-B.pot.in -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/README -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/angle.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/angle.pot.in -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/bond.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/bond.pot.in -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/conf.gro -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/index.ndx -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/map.xml -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/angle.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/bond.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/conf.gro -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/index.ndx -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/map.xml -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/run.sh -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/settings.xml -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/table.xvg -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/topol.top -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/pre/topology.xml -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/run.sh -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/settings.xml -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/table.xvg -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/topol.top -%%DATADIR%%/csg-tutorials/propane/imc-ibiintra/topology.xml -%%DATADIR%%/csg-tutorials/propane/imc/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/A-A.pot.in -%%DATADIR%%/csg-tutorials/propane/imc/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/A-B.pot.in -%%DATADIR%%/csg-tutorials/propane/imc/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/B-B.pot.in -%%DATADIR%%/csg-tutorials/propane/imc/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/propane/imc/README -%%DATADIR%%/csg-tutorials/propane/imc/conf.gro -%%DATADIR%%/csg-tutorials/propane/imc/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/imc/index.ndx -%%DATADIR%%/csg-tutorials/propane/imc/pre/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/pre/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/pre/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/propane/imc/pre/conf.gro -%%DATADIR%%/csg-tutorials/propane/imc/pre/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/imc/pre/index.ndx -%%DATADIR%%/csg-tutorials/propane/imc/pre/run.sh -%%DATADIR%%/csg-tutorials/propane/imc/pre/settings.xml -%%DATADIR%%/csg-tutorials/propane/imc/pre/table.xvg -%%DATADIR%%/csg-tutorials/propane/imc/pre/table_a1.xvg -%%DATADIR%%/csg-tutorials/propane/imc/pre/table_b1.xvg -%%DATADIR%%/csg-tutorials/propane/imc/pre/topol.top -%%DATADIR%%/csg-tutorials/propane/imc/run.sh -%%DATADIR%%/csg-tutorials/propane/imc/settings.xml -%%DATADIR%%/csg-tutorials/propane/imc/table.xvg -%%DATADIR%%/csg-tutorials/propane/imc/table_a1.xvg -%%DATADIR%%/csg-tutorials/propane/imc/table_b1.xvg -%%DATADIR%%/csg-tutorials/propane/imc/topol.top -%%DATADIR%%/csg-tutorials/propane/single_chain/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/propane/single_chain/boltzmann_cmds -%%DATADIR%%/csg-tutorials/propane/single_chain/conf.gro -%%DATADIR%%/csg-tutorials/propane/single_chain/grompp.mdp -%%DATADIR%%/csg-tutorials/propane/single_chain/propane.xml -%%DATADIR%%/csg-tutorials/propane/single_chain/run.sh -%%DATADIR%%/csg-tutorials/propane/single_chain/run_boltzmann.sh -%%DATADIR%%/csg-tutorials/propane/single_chain/run_fmatch.sh -%%DATADIR%%/csg-tutorials/propane/single_chain/settings.xml -%%DATADIR%%/csg-tutorials/propane/single_chain/topol.top -%%DATADIR%%/csg-tutorials/scripts/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/3body_sw/calculate_distributions.xml -%%DATADIR%%/csg-tutorials/spce/3body_sw/convert_tables.xml -%%DATADIR%%/csg-tutorials/spce/3body_sw/fmatch.xml -%%DATADIR%%/csg-tutorials/spce/3body_sw/run.sh -%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.data -%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.in -%%DATADIR%%/csg-tutorials/spce/3body_sw/spce.sw -%%DATADIR%%/csg-tutorials/spce/3body_sw/water.xml -%%DATADIR%%/csg-tutorials/spce/atomistic/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/spce/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/atomistic/run.sh -%%DATADIR%%/csg-tutorials/spce/atomistic/settings.xml -%%DATADIR%%/csg-tutorials/spce/atomistic/topol.top -%%DATADIR%%/csg-tutorials/spce/atomistic/water.xml -%%DATADIR%%/csg-tutorials/spce/cma/density/CG-CG.cma.in -%%DATADIR%%/csg-tutorials/spce/cma/density/conf.gro -%%DATADIR%%/csg-tutorials/spce/cma/density/dens_CG_CG_aim.xvg -%%DATADIR%%/csg-tutorials/spce/cma/density/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/cma/density/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/spce/cma/density/index.ndx -%%DATADIR%%/csg-tutorials/spce/cma/density/rdf_CG_CG_aim.xvg -%%DATADIR%%/csg-tutorials/spce/cma/density/run.sh -%%DATADIR%%/csg-tutorials/spce/cma/density/settings.xml -%%DATADIR%%/csg-tutorials/spce/cma/density/table.xvg -%%DATADIR%%/csg-tutorials/spce/cma/density/topol.top -%%DATADIR%%/csg-tutorials/spce/cma/simple/CG-CG.cma.in -%%DATADIR%%/csg-tutorials/spce/cma/simple/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/cma/simple/conf.gro -%%DATADIR%%/csg-tutorials/spce/cma/simple/function_CKDg.in -%%DATADIR%%/csg-tutorials/spce/cma/simple/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/spce/cma/simple/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/cma/simple/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/spce/cma/simple/index.ndx -%%DATADIR%%/csg-tutorials/spce/cma/simple/run.sh -%%DATADIR%%/csg-tutorials/spce/cma/simple/settings.xml -%%DATADIR%%/csg-tutorials/spce/cma/simple/table.xvg -%%DATADIR%%/csg-tutorials/spce/cma/simple/topol.top -%%DATADIR%%/csg-tutorials/spce/force_matching/fmatch.xml -%%DATADIR%%/csg-tutorials/spce/force_matching/run.sh -%%DATADIR%%/csg-tutorials/spce/force_matching/water.xml -%%DATADIR%%/csg-tutorials/spce/hncgn/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/hncgn/conf.gro -%%DATADIR%%/csg-tutorials/spce/hncgn/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/hncgn/index.ndx -%%DATADIR%%/csg-tutorials/spce/hncgn/settings.xml -%%DATADIR%%/csg-tutorials/spce/hncgn/table.xvg -%%DATADIR%%/csg-tutorials/spce/hncgn/topol.top -%%DATADIR%%/csg-tutorials/spce/ibi/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/ibi/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/ibi/index.ndx -%%DATADIR%%/csg-tutorials/spce/ibi/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi/table.xvg -%%DATADIR%%/csg-tutorials/spce/ibi/topol.top -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/CONFIG -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/CONTROL -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/FIELD -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/OUTPUT -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_dlpoly/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/spce.gro -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/spce.py -%%DATADIR%%/csg-tutorials/spce/ibi_espresso/topol.xml -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/spce.py -%%DATADIR%%/csg-tutorials/spce/ibi_espressopp/topol.xml -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/index.ndx -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/table.xvg -%%DATADIR%%/csg-tutorials/spce/ibi_gromacs-multi/topol.top -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/spce.py -%%DATADIR%%/csg-tutorials/spce/ibi_hoomd-blue/topol.xml -%%DATADIR%%/csg-tutorials/spce/ibi_lammps/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_lammps/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_lammps/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_lammps/spce.data -%%DATADIR%%/csg-tutorials/spce/ibi_lammps/spce.in -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/index.ndx -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/table.xvg -%%DATADIR%%/csg-tutorials/spce/ibi_pressure/topol.top -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/conf.gro -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/index.ndx -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/run.sh -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/settings.xml -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/table.xvg -%%DATADIR%%/csg-tutorials/spce/ibi_pressure_wjk/topol.top -%%DATADIR%%/csg-tutorials/spce/imc/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/imc/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/imc/conf.gro -%%DATADIR%%/csg-tutorials/spce/imc/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/imc/index.ndx -%%DATADIR%%/csg-tutorials/spce/imc/run.sh -%%DATADIR%%/csg-tutorials/spce/imc/settings.xml -%%DATADIR%%/csg-tutorials/spce/imc/table.xvg -%%DATADIR%%/csg-tutorials/spce/imc/topol.top -%%DATADIR%%/csg-tutorials/spce/re/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/re/CG-CG.param.init -%%DATADIR%%/csg-tutorials/spce/re/Extract_Energies.sh -%%DATADIR%%/csg-tutorials/spce/re/conf.gro -%%DATADIR%%/csg-tutorials/spce/re/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/re/index.ndx -%%DATADIR%%/csg-tutorials/spce/re/run.sh -%%DATADIR%%/csg-tutorials/spce/re/settings.xml -%%DATADIR%%/csg-tutorials/spce/re/table.xvg -%%DATADIR%%/csg-tutorials/spce/re/topol.top -%%DATADIR%%/csg-tutorials/spce/re_lammps/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/re_lammps/CG-CG.param.init -%%DATADIR%%/csg-tutorials/spce/re_lammps/run.sh -%%DATADIR%%/csg-tutorials/spce/re_lammps/settings.xml -%%DATADIR%%/csg-tutorials/spce/re_lammps/spce.data -%%DATADIR%%/csg-tutorials/spce/re_lammps/spce.in -%%DATADIR%%/csg-tutorials/spce/realtime/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/realtime/allplots.gp -%%DATADIR%%/csg-tutorials/spce/realtime/conf.gro -%%DATADIR%%/csg-tutorials/spce/realtime/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/realtime/index.ndx -%%DATADIR%%/csg-tutorials/spce/realtime/pot.fm -%%DATADIR%%/csg-tutorials/spce/realtime/pot.ibm -%%DATADIR%%/csg-tutorials/spce/realtime/pot.imc -%%DATADIR%%/csg-tutorials/spce/realtime/run.sh -%%DATADIR%%/csg-tutorials/spce/realtime/settings.xml -%%DATADIR%%/csg-tutorials/spce/realtime/table.xvg -%%DATADIR%%/csg-tutorials/spce/realtime/topol.top -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/allplots.gp -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/pot.fm -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/pot.ibm -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/pot.imc -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/run.sh -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/settings.xml -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/spce.data -%%DATADIR%%/csg-tutorials/spce/realtime_lammps/spce.in -%%DATADIR%%/csg-tutorials/spce/simplex/density/CG-CG.simplex.in -%%DATADIR%%/csg-tutorials/spce/simplex/density/conf.gro -%%DATADIR%%/csg-tutorials/spce/simplex/density/dens_CG_CG_aim.xvg -%%DATADIR%%/csg-tutorials/spce/simplex/density/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/density/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/density/index.ndx -%%DATADIR%%/csg-tutorials/spce/simplex/density/rdf_CG_CG_aim.xvg -%%DATADIR%%/csg-tutorials/spce/simplex/density/run.sh -%%DATADIR%%/csg-tutorials/spce/simplex/density/settings.xml -%%DATADIR%%/csg-tutorials/spce/simplex/density/table.xvg -%%DATADIR%%/csg-tutorials/spce/simplex/density/topol.top -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/CG-CG.simplex.in -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/conf.gro -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/function_CKDg.in -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/index.ndx -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/run.sh -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/settings.xml -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/table.xvg -%%DATADIR%%/csg-tutorials/spce/simplex/pressure/topol.top -%%DATADIR%%/csg-tutorials/spce/simplex/simple/CG-CG.cma.in -%%DATADIR%%/csg-tutorials/spce/simplex/simple/CG-CG.dist.tgt -%%DATADIR%%/csg-tutorials/spce/simplex/simple/CG-CG.simplex.in -%%DATADIR%%/csg-tutorials/spce/simplex/simple/conf.gro -%%DATADIR%%/csg-tutorials/spce/simplex/simple/function_CKDg.in -%%DATADIR%%/csg-tutorials/spce/simplex/simple/function_rdf_weight.in -%%DATADIR%%/csg-tutorials/spce/simplex/simple/grompp.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/simple/grompp.prep.mdp -%%DATADIR%%/csg-tutorials/spce/simplex/simple/index.ndx -%%DATADIR%%/csg-tutorials/spce/simplex/simple/run.sh -%%DATADIR%%/csg-tutorials/spce/simplex/simple/settings.xml -%%DATADIR%%/csg-tutorials/spce/simplex/simple/table.xvg -%%DATADIR%%/csg-tutorials/spce/simplex/simple/topol.top -%%DATADIR%%/csg-tutorials/urea-water/atomistic/Urea.itp -%%DATADIR%%/csg-tutorials/urea-water/atomistic/conf.gro -%%DATADIR%%/csg-tutorials/urea-water/atomistic/grompp.mdp -%%DATADIR%%/csg-tutorials/urea-water/atomistic/non-bonded.xml -%%DATADIR%%/csg-tutorials/urea-water/atomistic/run.sh -%%DATADIR%%/csg-tutorials/urea-water/atomistic/topol.top -%%DATADIR%%/csg-tutorials/urea-water/atomistic/urea.xml -%%DATADIR%%/csg-tutorials/urea-water/atomistic/water.itp -%%DATADIR%%/csg-tutorials/urea-water/atomistic/water.xml -%%DATADIR%%/csg-tutorials/urea-water/cibi/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/A-A.pot.in -%%DATADIR%%/csg-tutorials/urea-water/cibi/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/A-B.pot.in -%%DATADIR%%/csg-tutorials/urea-water/cibi/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/B-B.pot.in -%%DATADIR%%/csg-tutorials/urea-water/cibi/README -%%DATADIR%%/csg-tutorials/urea-water/cibi/conf.gro -%%DATADIR%%/csg-tutorials/urea-water/cibi/grompp.mdp -%%DATADIR%%/csg-tutorials/urea-water/cibi/index.ndx -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/A-A.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/A-B.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/B-B.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/conf.gro -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/grompp.mdp -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/index.ndx -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/run.sh -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/settings.xml -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/table.xvg -%%DATADIR%%/csg-tutorials/urea-water/cibi/pre/topol.top -%%DATADIR%%/csg-tutorials/urea-water/cibi/run.sh -%%DATADIR%%/csg-tutorials/urea-water/cibi/settings.xml -%%DATADIR%%/csg-tutorials/urea-water/cibi/table.xvg -%%DATADIR%%/csg-tutorials/urea-water/cibi/topol.top -%%DATADIR%%/csg-tutorials/urea-water/ibi/SOL-SOL.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/ibi/UR-SOL.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/ibi/UR-UR.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/ibi/conf.gro -%%DATADIR%%/csg-tutorials/urea-water/ibi/grompp.mdp -%%DATADIR%%/csg-tutorials/urea-water/ibi/index.ndx -%%DATADIR%%/csg-tutorials/urea-water/ibi/run.sh -%%DATADIR%%/csg-tutorials/urea-water/ibi/settings.xml -%%DATADIR%%/csg-tutorials/urea-water/ibi/table.xvg -%%DATADIR%%/csg-tutorials/urea-water/ibi/topol.top -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/README -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/SOL-SOL.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/UR-SOL.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/UR-UR.dist.tgt -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/conf.gro -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/grompp.mdp -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/index.ndx -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/run.sh -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/settings.xml -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/settings_2.xml -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/settings_3.xml -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/table.xvg -%%DATADIR%%/csg-tutorials/urea-water/kb-ibi/topol.top %%DATADIR%%/rc/csg-completion.bash -%%DATADIR%%/scripts/inverse/CsgFunctions.pm -%%DATADIR%%/scripts/inverse/CsgSimplex.pm -%%DATADIR%%/scripts/inverse/add_POT.pl -%%DATADIR%%/scripts/inverse/add_pot_generic.sh -%%DATADIR%%/scripts/inverse/calc_density_generic.sh -%%DATADIR%%/scripts/inverse/calc_kbint.sh -%%DATADIR%%/scripts/inverse/calc_pressure_gromacs.sh -%%DATADIR%%/scripts/inverse/calc_pressure_lammps.sh -%%DATADIR%%/scripts/inverse/calc_rdf_generic.sh -%%DATADIR%%/scripts/inverse/calc_target_rdf_generic.sh -%%DATADIR%%/scripts/inverse/check_csg_xml.py -%%DATADIR%%/scripts/inverse/clean_generic.sh -%%DATADIR%%/scripts/inverse/cma_processor.py -%%DATADIR%%/scripts/inverse/convergence_check_default.sh -%%DATADIR%%/scripts/inverse/csg_table -%%DATADIR%%/scripts/inverse/dist_adjust.pl -%%DATADIR%%/scripts/inverse/dist_boltzmann_invert.pl -%%DATADIR%%/scripts/inverse/dummy.sh -%%DATADIR%%/scripts/inverse/functions_common.sh -%%DATADIR%%/scripts/inverse/functions_dlpoly.sh -%%DATADIR%%/scripts/inverse/functions_genericsim.sh -%%DATADIR%%/scripts/inverse/functions_gromacs.sh -%%DATADIR%%/scripts/inverse/iie.py -%%DATADIR%%/scripts/inverse/imc_stat_generic.sh -%%DATADIR%%/scripts/inverse/initialize_step_generic.sh -%%DATADIR%%/scripts/inverse/initialize_step_genericsim.sh -%%DATADIR%%/scripts/inverse/initialize_step_optimizer.sh -%%DATADIR%%/scripts/inverse/initialize_step_re.sh -%%DATADIR%%/scripts/inverse/inverse.sh -%%DATADIR%%/scripts/inverse/kbibi_ramp_correction.pl -%%DATADIR%%/scripts/inverse/lj_126.pl -%%DATADIR%%/scripts/inverse/merge_tables.pl -%%DATADIR%%/scripts/inverse/optimizer_parameters_to_potential.sh -%%DATADIR%%/scripts/inverse/optimizer_prepare_state.sh -%%DATADIR%%/scripts/inverse/optimizer_state_to_mapping.sh -%%DATADIR%%/scripts/inverse/optimizer_state_to_potentials.sh -%%DATADIR%%/scripts/inverse/optimizer_target_density.sh -%%DATADIR%%/scripts/inverse/optimizer_target_pressure.sh -%%DATADIR%%/scripts/inverse/optimizer_target_rdf.sh -%%DATADIR%%/scripts/inverse/post_add.sh -%%DATADIR%%/scripts/inverse/post_add_single.sh -%%DATADIR%%/scripts/inverse/post_update_generic.sh -%%DATADIR%%/scripts/inverse/post_update_generic_single.sh -%%DATADIR%%/scripts/inverse/post_update_re_single.sh -%%DATADIR%%/scripts/inverse/postadd_acc_convergence.sh -%%DATADIR%%/scripts/inverse/postadd_average.sh -%%DATADIR%%/scripts/inverse/postadd_compress.sh -%%DATADIR%%/scripts/inverse/postadd_convergence.sh -%%DATADIR%%/scripts/inverse/postadd_copyback.sh -%%DATADIR%%/scripts/inverse/postadd_dummy.sh -%%DATADIR%%/scripts/inverse/postadd_overwrite.sh -%%DATADIR%%/scripts/inverse/postadd_plot.sh -%%DATADIR%%/scripts/inverse/postadd_shift.sh -%%DATADIR%%/scripts/inverse/postadd_smooth_at_cut_off.sh -%%DATADIR%%/scripts/inverse/postupd_addlj.sh -%%DATADIR%%/scripts/inverse/postupd_cibi_correction.sh -%%DATADIR%%/scripts/inverse/postupd_extrapolate.sh -%%DATADIR%%/scripts/inverse/postupd_ibi.sh -%%DATADIR%%/scripts/inverse/postupd_kbibi_correction.sh -%%DATADIR%%/scripts/inverse/postupd_pressure.sh -%%DATADIR%%/scripts/inverse/postupd_scale.sh -%%DATADIR%%/scripts/inverse/postupd_smooth.sh -%%DATADIR%%/scripts/inverse/postupd_splinesmooth.sh -%%DATADIR%%/scripts/inverse/potential_extrapolate.sh -%%DATADIR%%/scripts/inverse/potential_shift.pl -%%DATADIR%%/scripts/inverse/potential_to_dlpoly.sh -%%DATADIR%%/scripts/inverse/potential_to_generic.sh -%%DATADIR%%/scripts/inverse/potential_to_gromacs.sh -%%DATADIR%%/scripts/inverse/potential_to_lammps.sh -%%DATADIR%%/scripts/inverse/potentials_to_dlpoly.sh -%%DATADIR%%/scripts/inverse/potentials_to_generic.sh -%%DATADIR%%/scripts/inverse/pre_update_re.sh -%%DATADIR%%/scripts/inverse/prepare_generic.sh -%%DATADIR%%/scripts/inverse/prepare_generic_single.sh -%%DATADIR%%/scripts/inverse/prepare_iie.sh -%%DATADIR%%/scripts/inverse/prepare_imc.sh -%%DATADIR%%/scripts/inverse/prepare_optimizer.sh -%%DATADIR%%/scripts/inverse/prepare_optimizer_single.sh -%%DATADIR%%/scripts/inverse/prepare_re.sh -%%DATADIR%%/scripts/inverse/pressure_cor_simple.pl -%%DATADIR%%/scripts/inverse/pressure_cor_wjk.pl -%%DATADIR%%/scripts/inverse/resample_target.sh -%%DATADIR%%/scripts/inverse/run_genericsim.sh -%%DATADIR%%/scripts/inverse/run_gromacs.sh -%%DATADIR%%/scripts/inverse/simplex_downhill_processor.pl -%%DATADIR%%/scripts/inverse/skeleton.pl -%%DATADIR%%/scripts/inverse/skeleton.sh -%%DATADIR%%/scripts/inverse/start_framework.sh -%%DATADIR%%/scripts/inverse/table_average.sh -%%DATADIR%%/scripts/inverse/table_change_flag.sh -%%DATADIR%%/scripts/inverse/table_combine.pl -%%DATADIR%%/scripts/inverse/table_dummy.sh -%%DATADIR%%/scripts/inverse/table_extrapolate.pl -%%DATADIR%%/scripts/inverse/table_functional.sh -%%DATADIR%%/scripts/inverse/table_get_value.pl -%%DATADIR%%/scripts/inverse/table_integrate.pl -%%DATADIR%%/scripts/inverse/table_linearop.pl -%%DATADIR%%/scripts/inverse/table_scale.pl -%%DATADIR%%/scripts/inverse/table_smooth.pl -%%DATADIR%%/scripts/inverse/table_smooth_at_cut_off.py -%%DATADIR%%/scripts/inverse/table_switch_border.pl -%%DATADIR%%/scripts/inverse/table_to_tab.pl -%%DATADIR%%/scripts/inverse/table_to_xvg.pl -%%DATADIR%%/scripts/inverse/tables_jackknife.pl -%%DATADIR%%/scripts/inverse/tag_file.sh -%%DATADIR%%/scripts/inverse/update_ibi.sh -%%DATADIR%%/scripts/inverse/update_ibi_pot.pl -%%DATADIR%%/scripts/inverse/update_ibi_single.sh -%%DATADIR%%/scripts/inverse/update_iie.sh -%%DATADIR%%/scripts/inverse/update_imc.sh -%%DATADIR%%/scripts/inverse/update_imc_single.sh -%%DATADIR%%/scripts/inverse/update_optimizer.sh -%%DATADIR%%/scripts/inverse/update_optimizer_single.sh -%%DATADIR%%/scripts/inverse/update_re.sh %%DATADIR%%/template/CMakeLists.txt %%DATADIR%%/template/template_serial.cc %%DATADIR%%/template/template_threaded.cchome | help
Want to link to this message? Use this
URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?69db49f3.3adaa.293e6d84>