Date: Tue, 5 May 2020 01:19:23 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r534004 - in head/science: . votca Message-ID: <202005050119.0451JN4R039696@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Tue May 5 01:19:23 2020 New Revision: 534004 URL: https://svnweb.freebsd.org/changeset/ports/534004 Log: New port: science/votca: CSG and XTP: libraries for atomistic simulations Added: head/science/votca/ head/science/votca/Makefile (contents, props changed) head/science/votca/distinfo (contents, props changed) head/science/votca/pkg-descr (contents, props changed) head/science/votca/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue May 5 01:17:37 2020 (r534003) +++ head/science/Makefile Tue May 5 01:19:23 2020 (r534004) @@ -333,6 +333,7 @@ SUBDIR += udunits SUBDIR += v_sim SUBDIR += vipster + SUBDIR += votca SUBDIR += vmd SUBDIR += voro++ SUBDIR += wannier90 Added: head/science/votca/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/votca/Makefile Tue May 5 01:19:23 2020 (r534004) @@ -0,0 +1,34 @@ +# $FreeBSD$ + +PORTNAME= votca +DISTVERSIONPREFIX= v +DISTVERSION= 1.6 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= CSG and XTP: libraries for atomistic simulations + +LICENSE= APACHE20 + +RUN_DEPENDS= bash:shells/bash +LIB_DEPENDS= libboost_program_options.so:devel/boost-libs \ + libexpat.so:textproc/expat2 \ + libfftw3.so:math/fftw3 \ + libhdf5.so:science/hdf5 \ + libsz.so:science/szip + +USES= cmake eigen:3 perl5 pkgconfig python:run shebangfix +SHEBANG_GLOB= *.sh *.pl *.py +SHEBANG_FILES= csg/scripts/csg_call.in csg/scripts/csg_inverse.in tools/scripts/votca_compare.in +USE_GITHUB= yes +USE_LDCONFIG= yes +GH_TUPLE= \ + votca:tools:c34ee0244cd2e6c8772ce239b3045294d911736d:votca_tools/tools \ + votca:csg:6bb24ff260c87d1cf1b89d91dc12901eb462d974:votca_csg/csg \ + votca:csgapps:a26503c0aaa10b024a59180d15dde9c7e11256a4:votca_csgapps/csgapps \ + votca:xtp:24260506ccb4de0e82add46ab1cd43b9e8130807:votca_xtp/xtp \ + votca:csg-tutorials:dd8df99ce7548e2ad7c819fcd8e617946d532493:votca_csg_tutorials/csg-tutorials \ + votca:csg-manual:85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b:votca_csg_manual/csg-manual \ + votca:xtp-tutorials:a7a608b5752db59f6d94482ff5ace36e7faa21aa:votca_xtp_tutorials/xtp-tutorials + +.include <bsd.port.mk> Added: head/science/votca/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/votca/distinfo Tue May 5 01:19:23 2020 (r534004) @@ -0,0 +1,17 @@ +TIMESTAMP = 1588623192 +SHA256 (votca-votca-v1.6_GH0.tar.gz) = c67e02cc1d03a2d110ac998be8a1d2311887cde436d23a52b1727af0a0af52a5 +SIZE (votca-votca-v1.6_GH0.tar.gz) = 22481 +SHA256 (votca-tools-c34ee0244cd2e6c8772ce239b3045294d911736d_GH0.tar.gz) = 5c4fca0890a31debadde5fea322917be81a8e3bbcbfd3a1cc9af10d5e95a2fa4 +SIZE (votca-tools-c34ee0244cd2e6c8772ce239b3045294d911736d_GH0.tar.gz) = 112254 +SHA256 (votca-csg-6bb24ff260c87d1cf1b89d91dc12901eb462d974_GH0.tar.gz) = d95bc71c450cc22a1e2a9df1ec8ec3497c16852844a7bf6e4bbdf69a1fab924d +SIZE (votca-csg-6bb24ff260c87d1cf1b89d91dc12901eb462d974_GH0.tar.gz) = 467684 +SHA256 (votca-csgapps-a26503c0aaa10b024a59180d15dde9c7e11256a4_GH0.tar.gz) = 1bcacc350bd59582030f561967174cbbda9b48f10a66d342243fa047bbb91748 +SIZE (votca-csgapps-a26503c0aaa10b024a59180d15dde9c7e11256a4_GH0.tar.gz) = 20219 +SHA256 (votca-xtp-24260506ccb4de0e82add46ab1cd43b9e8130807_GH0.tar.gz) = 37a56c08b1a6ed3d316c169251dae58530728393f88d6111cc170da36317a5bc +SIZE (votca-xtp-24260506ccb4de0e82add46ab1cd43b9e8130807_GH0.tar.gz) = 1373747 +SHA256 (votca-csg-tutorials-dd8df99ce7548e2ad7c819fcd8e617946d532493_GH0.tar.gz) = 1b77b73c7c6e3c00b785ea55f9b1d5ae8b6469e191e0e9b8f7e637d9cfd4ce5b +SIZE (votca-csg-tutorials-dd8df99ce7548e2ad7c819fcd8e617946d532493_GH0.tar.gz) = 5947296 +SHA256 (votca-csg-manual-85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b_GH0.tar.gz) = f2e18f5e92c1626fbae015ec68257854fadc7a07bff51782b1c0b9066ddc346c +SIZE (votca-csg-manual-85fbc7e8a7469db31eb3597f9c651d51a4ef5d2b_GH0.tar.gz) = 3575781 +SHA256 (votca-xtp-tutorials-a7a608b5752db59f6d94482ff5ace36e7faa21aa_GH0.tar.gz) = 45c5c56e6cce336cfd23c584fbe9e9bd1b14831f92e533c536425c1a57d1cbd2 +SIZE (votca-xtp-tutorials-a7a608b5752db59f6d94482ff5ace36e7faa21aa_GH0.tar.gz) = 46194748 Added: head/science/votca/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/votca/pkg-descr Tue May 5 01:19:23 2020 (r534004) @@ -0,0 +1,7 @@ +The Votca package contains two libraries: +* VOTCA-CSG, a library which provides tools to develop coarse-grained potentials + from atomistic simulation data +* VOTCA-XTP, a library designed to determine electronic properties of organic + materials from atomistic MD-trajectories. + +WWW: https://github.com/votca/votca Added: head/science/votca/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/votca/pkg-plist Tue May 5 01:19:23 2020 (r534004) @@ -0,0 +1,747 @@ +bin/VOTCARC.bash +bin/VOTCARC.csh +bin/csg_boltzmann +bin/csg_call +bin/csg_density +bin/csg_dlptopol +bin/csg_dump +bin/csg_fmatch +bin/csg_gmxtopol +bin/csg_imc_solve +bin/csg_inverse +bin/csg_map +bin/csg_property +bin/csg_resample +bin/csg_reupdate +bin/csg_stat +bin/votca_compare +bin/votca_property +include/votca/csg/basebead.h +include/votca/csg/bead.h +include/votca/csg/beadlist.h +include/votca/csg/beadmotif.h +include/votca/csg/beadmotifalgorithms.h +include/votca/csg/beadmotifconnector.h +include/votca/csg/beadpair.h +include/votca/csg/beadstructure.h +include/votca/csg/beadstructurealgorithms.h +include/votca/csg/beadtriple.h +include/votca/csg/boundarycondition.h +include/votca/csg/cgengine.h +include/votca/csg/cgmoleculedef.h +include/votca/csg/cgobserver.h +include/votca/csg/csgapplication.h +include/votca/csg/exclusionlist.h +include/votca/csg/fileformatfactory.h +include/votca/csg/imcio.h +include/votca/csg/interaction.h +include/votca/csg/map.h +include/votca/csg/molecule.h +include/votca/csg/moleculeitem.h +include/votca/csg/nblist.h +include/votca/csg/nblist_3body.h +include/votca/csg/nblistgrid.h +include/votca/csg/nblistgrid_3body.h +include/votca/csg/nematicorder.h +include/votca/csg/openbox.h +include/votca/csg/orthorhombicbox.h +include/votca/csg/pairlist.h +include/votca/csg/pdbwriter.h +include/votca/csg/potentialfunction.h +include/votca/csg/potentialfunctioncbspl.h +include/votca/csg/potentialfunctionlj126.h +include/votca/csg/potentialfunctionljg.h +include/votca/csg/residue.h +include/votca/csg/topology.h +include/votca/csg/topologymap.h +include/votca/csg/topologyreader.h +include/votca/csg/trajectoryreader.h +include/votca/csg/trajectorywriter.h +include/votca/csg/triclinicbox.h +include/votca/csg/triplelist.h +include/votca/csg/units.h +include/votca/csg/version.h +include/votca/csg/xyzreader.h +include/votca/csg/xyzwriter.h +include/votca/tools/akimaspline.h +include/votca/tools/application.h +include/votca/tools/average.h +include/votca/tools/calculator.h +include/votca/tools/colors.h +include/votca/tools/constants.h +include/votca/tools/correlate.h +include/votca/tools/crosscorrelate.h +include/votca/tools/cubicspline.h +include/votca/tools/datacollection.h +include/votca/tools/edge.h +include/votca/tools/edgecontainer.h +include/votca/tools/eigen.h +include/votca/tools/eigensystem.h +include/votca/tools/elements.h +include/votca/tools/filesystem.h +include/votca/tools/floatingpointcomparison.h +include/votca/tools/getline.h +include/votca/tools/globals.h +include/votca/tools/graph.h +include/votca/tools/graph_bf_visitor.h +include/votca/tools/graph_df_visitor.h +include/votca/tools/graphalgorithm.h +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 +include/votca/tools/linspline.h +include/votca/tools/mutex.h +include/votca/tools/name.h +include/votca/tools/objectfactory.h +include/votca/tools/property.h +include/votca/tools/propertyiomanipulator.h +include/votca/tools/random.h +include/votca/tools/rangeparser.h +include/votca/tools/reducededge.h +include/votca/tools/reducedgraph.h +include/votca/tools/spline.h +include/votca/tools/structureparameters.h +include/votca/tools/table.h +include/votca/tools/thread.h +include/votca/tools/tokenizer.h +include/votca/tools/types.h +include/votca/tools/unitconverter.h +include/votca/tools/version.h +include/votca/tools/votca_config.h +lib/cmake/VOTCA_CSG/VOTCA_CSGConfig.cmake +lib/cmake/VOTCA_CSG/VOTCA_CSGConfigVersion.cmake +lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/VOTCA_CSG/VOTCA_CSG_Targets.cmake +lib/cmake/VOTCA_TOOLS/FindFFTW3.cmake +lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfig.cmake +lib/cmake/VOTCA_TOOLS/VOTCA_TOOLSConfigVersion.cmake +lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/VOTCA_TOOLS/VOTCA_TOOLS_Targets.cmake +lib/libvotca_csg.so +lib/libvotca_csg.so.7 +lib/libvotca_tools.so +lib/libvotca_tools.so.7 +man/man1/votca_property.1.gz +man/man7/votca-tools.7.gz +%%DATADIR%%/csg-tutorials/.travis.yml +%%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 +%%DATADIR%%/csg-tutorials/guide/README.md +%%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/Extract_Energies.sh +%%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/A-A.dist.tgt +%%DATADIR%%/csg-tutorials/propane/imc/A-B.dist.tgt +%%DATADIR%%/csg-tutorials/propane/imc/B-B.dist.tgt +%%DATADIR%%/csg-tutorials/propane/imc/Extract_Energies.sh +%%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/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/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/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/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/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/postupd_addlj.sh +%%DATADIR%%/scripts/inverse/postupd_cibi_correction.sh +%%DATADIR%%/scripts/inverse/postupd_extrapolate.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_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_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_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.cc +%%DATADIR%%/xml/csg_defaults.xml +%%DATADIR%%/xml/mapping.xml +%%DATADIR%%/xml/topol.xml
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?202005050119.0451JN4R039696>