gromacs: Upgrade biology/gromacs to 2019 release
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parent
c8f445aa73
commit
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1
Makefile
1
Makefile
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@ -1193,6 +1193,7 @@ SUBDIR+= gretl
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SUBDIR+= greybird-theme
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SUBDIR+= greybird-theme
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SUBDIR+= grilo-plugins
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SUBDIR+= grilo-plugins
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SUBDIR+= grisbi
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SUBDIR+= grisbi
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SUBDIR+= gromacs
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SUBDIR+= groovy
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SUBDIR+= groovy
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SUBDIR+= grpc-java
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SUBDIR+= grpc-java
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SUBDIR+= grsync
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SUBDIR+= grsync
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@ -0,0 +1,10 @@
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with
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hundreds to millions of particles.
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It is primarily designed for biochemical molecules like proteins,
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lipids and nucleic acids that have a lot of complicated bonded
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interactions, but since GROMACS is extremely fast at calculating
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the nonbonded interactions (that usually dominate simulations)
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many groups are also using it for research on non-biological
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systems, e.g. polymers.
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@ -0,0 +1,35 @@
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# $NetBSD: Makefile,v 1.17 2018/08/22 09:42:59 wiz Exp $
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#
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DISTNAME= gromacs-2019
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CATEGORIES= science
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MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
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MAINTAINER= bacon@NetBSD.org
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HOMEPAGE= http://www.gromacs.org/
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COMMENT= Molecular dynamics package
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LICENSE= gnu-gpl-v2
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USE_LANGUAGES= c c++
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USE_TOOLS+= cmake pkg-config
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USE_CMAKE= yes
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.include "options.mk"
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USE_TOOLS+= perl:run
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REPLACE_PERL= scripts/demux.pl scripts/xplor2gmx.pl
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CHECK_INTERPRETER_SKIP+= share/gromacs/tutor/gmxdemo/demo
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.include "../../mk/bsd.prefs.mk"
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.if $(MACHINE_ARCH) == "i386"
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CFLAGS+= -msse -msse2
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.endif
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.include "../../math/fftw/buildlink3.mk"
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.include "../../math/fftwf/buildlink3.mk"
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.include "../../math/gsl/buildlink3.mk" # optional
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.include "../../parallel/hwloc/buildlink3.mk"
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.include "../../textproc/libxml2/buildlink3.mk" # optional
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.include "../../mk/bsd.pkg.mk"
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@ -0,0 +1,699 @@
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@comment $NetBSD$
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bin/GMXRC
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bin/GMXRC.bash
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bin/GMXRC.csh
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bin/GMXRC.zsh
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bin/demux.pl
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bin/gmx
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bin/gmx-completion-gmx.bash
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bin/gmx-completion.bash
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bin/xplor2gmx.pl
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include/gromacs/analysisdata.h
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include/gromacs/analysisdata/abstractdata.h
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include/gromacs/analysisdata/analysisdata.h
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include/gromacs/analysisdata/arraydata.h
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include/gromacs/analysisdata/dataframe.h
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include/gromacs/analysisdata/datamodule.h
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include/gromacs/analysisdata/modules/average.h
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include/gromacs/analysisdata/modules/displacement.h
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include/gromacs/analysisdata/modules/histogram.h
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include/gromacs/analysisdata/modules/lifetime.h
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include/gromacs/analysisdata/modules/plot.h
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include/gromacs/commandline.h
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include/gromacs/commandline/cmdlinehelpwriter.h
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include/gromacs/commandline/cmdlineinit.h
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include/gromacs/commandline/cmdlinemodule.h
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include/gromacs/commandline/cmdlineoptionsmodule.h
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include/gromacs/commandline/cmdlineparser.h
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include/gromacs/commandline/cmdlineprogramcontext.h
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include/gromacs/commandline/filenm.h
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include/gromacs/commandline/pargs.h
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include/gromacs/commandline/viewit.h
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include/gromacs/compat/make_unique.h
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include/gromacs/fft/fft.h
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include/gromacs/fileio/confio.h
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include/gromacs/fileio/enxio.h
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include/gromacs/fileio/filetypes.h
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include/gromacs/fileio/gmxfio.h
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include/gromacs/fileio/matio.h
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include/gromacs/fileio/mtxio.h
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include/gromacs/fileio/oenv.h
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include/gromacs/fileio/pdbio.h
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include/gromacs/fileio/rgb.h
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include/gromacs/fileio/tpxio.h
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include/gromacs/fileio/trrio.h
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include/gromacs/fileio/trxio.h
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include/gromacs/fileio/xdr_datatype.h
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include/gromacs/fileio/xtcio.h
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include/gromacs/fileio/xvgr.h
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include/gromacs/gmxana/gstat.h
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include/gromacs/gpu_utils/hostallocator.h
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include/gromacs/linearalgebra/eigensolver.h
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include/gromacs/linearalgebra/matrix.h
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include/gromacs/linearalgebra/sparsematrix.h
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include/gromacs/math/3dtransforms.h
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include/gromacs/math/arrayrefwithpadding.h
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include/gromacs/math/do_fit.h
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include/gromacs/math/functions.h
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include/gromacs/math/gmxcomplex.h
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include/gromacs/math/paddedvector.h
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include/gromacs/math/units.h
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include/gromacs/math/utilities.h
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include/gromacs/math/vec.h
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include/gromacs/math/vectypes.h
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include/gromacs/mdlib/simulationsignal.h
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include/gromacs/mdtypes/inputrec.h
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include/gromacs/mdtypes/md_enums.h
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include/gromacs/mdtypes/mdatom.h
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include/gromacs/mdtypes/state.h
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include/gromacs/options.h
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include/gromacs/options/abstractoption.h
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include/gromacs/options/abstractsection.h
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include/gromacs/options/basicoptions.h
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include/gromacs/options/filenameoption.h
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include/gromacs/options/filenameoptionmanager.h
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include/gromacs/options/ioptionsbehavior.h
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include/gromacs/options/ioptionscontainer.h
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include/gromacs/options/ioptionscontainerwithsections.h
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include/gromacs/options/isectionstorage.h
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include/gromacs/options/ivaluestore.h
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include/gromacs/options/optionfiletype.h
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include/gromacs/options/optionflags.h
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include/gromacs/options/options.h
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include/gromacs/options/optionsection.h
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include/gromacs/options/repeatingsection.h
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include/gromacs/options/timeunitmanager.h
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include/gromacs/options/valuestore.h
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include/gromacs/pbcutil/ishift.h
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include/gromacs/pbcutil/pbc.h
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include/gromacs/pbcutil/rmpbc.h
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include/gromacs/random.h
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include/gromacs/random/exponentialdistribution.h
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include/gromacs/random/gammadistribution.h
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include/gromacs/random/normaldistribution.h
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include/gromacs/random/seed.h
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include/gromacs/random/tabulatednormaldistribution.h
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include/gromacs/random/threefry.h
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include/gromacs/random/uniformintdistribution.h
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include/gromacs/random/uniformrealdistribution.h
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include/gromacs/restraint/restraintpotential.h
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include/gromacs/selection.h
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include/gromacs/selection/indexutil.h
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include/gromacs/selection/nbsearch.h
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include/gromacs/selection/position.h
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include/gromacs/selection/selection.h
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include/gromacs/selection/selectioncollection.h
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include/gromacs/selection/selectionenums.h
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include/gromacs/selection/selectionoption.h
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include/gromacs/selection/selectionoptionbehavior.h
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include/gromacs/selection/selectionoptionmanager.h
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include/gromacs/timing/wallcycle.h
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include/gromacs/timing/walltime_accounting.h
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include/gromacs/topology/atomprop.h
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include/gromacs/topology/atoms.h
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include/gromacs/topology/block.h
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include/gromacs/topology/forcefieldparameters.h
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include/gromacs/topology/idef.h
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include/gromacs/topology/ifunc.h
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include/gromacs/topology/index.h
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include/gromacs/topology/mtop_util.h
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include/gromacs/topology/symtab.h
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include/gromacs/topology/topology.h
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include/gromacs/trajectory/energyframe.h
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include/gromacs/trajectory/trajectoryframe.h
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include/gromacs/trajectoryanalysis.h
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include/gromacs/trajectoryanalysis/analysismodule.h
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include/gromacs/trajectoryanalysis/analysissettings.h
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include/gromacs/trajectoryanalysis/cmdlinerunner.h
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include/gromacs/trajectoryanalysis/topologyinformation.h
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include/gromacs/utility.h
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include/gromacs/utility/alignedallocator.h
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include/gromacs/utility/allocator.h
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include/gromacs/utility/arrayref.h
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include/gromacs/utility/arraysize.h
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include/gromacs/utility/basedefinitions.h
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include/gromacs/utility/baseversion.h
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include/gromacs/utility/classhelpers.h
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include/gromacs/utility/cstringutil.h
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include/gromacs/utility/current_function.h
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include/gromacs/utility/datafilefinder.h
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include/gromacs/utility/errorcodes.h
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include/gromacs/utility/exceptions.h
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include/gromacs/utility/fatalerror.h
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include/gromacs/utility/fileptr.h
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include/gromacs/utility/flags.h
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include/gromacs/utility/futil.h
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include/gromacs/utility/gmxassert.h
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include/gromacs/utility/init.h
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include/gromacs/utility/programcontext.h
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include/gromacs/utility/real.h
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include/gromacs/utility/smalloc.h
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include/gromacs/utility/stringutil.h
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include/gromacs/utility/unique_cptr.h
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include/gromacs/version.h
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lib/libgromacs.so
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lib/libgromacs.so.4
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lib/libgromacs.so.4.0.0
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lib/pkgconfig/libgromacs.pc
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man/man1/gmx-anadock.1
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man/man1/gmx-anaeig.1
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man/man1/gmx-analyze.1
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man/man1/gmx-angle.1
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man/man1/gmx-awh.1
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man/man1/gmx-bar.1
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man/man1/gmx-bundle.1
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man/man1/gmx-check.1
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man/man1/gmx-chi.1
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man/man1/gmx-cluster.1
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man/man1/gmx-clustsize.1
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man/man1/gmx-confrms.1
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man/man1/gmx-convert-tpr.1
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man/man1/gmx-covar.1
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man/man1/gmx-current.1
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man/man1/gmx-density.1
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man/man1/gmx-densmap.1
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man/man1/gmx-densorder.1
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man/man1/gmx-dielectric.1
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man/man1/gmx-dipoles.1
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man/man1/gmx-disre.1
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man/man1/gmx-distance.1
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man/man1/gmx-do_dssp.1
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man/man1/gmx-dos.1
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man/man1/gmx-dump.1
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man/man1/gmx-dyecoupl.1
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man/man1/gmx-dyndom.1
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man/man1/gmx-editconf.1
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man/man1/gmx-eneconv.1
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man/man1/gmx-enemat.1
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man/man1/gmx-energy.1
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man/man1/gmx-filter.1
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man/man1/gmx-freevolume.1
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man/man1/gmx-gangle.1
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man/man1/gmx-genconf.1
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man/man1/gmx-genion.1
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man/man1/gmx-genrestr.1
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man/man1/gmx-grompp.1
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man/man1/gmx-gyrate.1
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man/man1/gmx-h2order.1
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man/man1/gmx-hbond.1
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man/man1/gmx-helix.1
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man/man1/gmx-helixorient.1
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man/man1/gmx-help.1
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man/man1/gmx-hydorder.1
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man/man1/gmx-insert-molecules.1
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man/man1/gmx-lie.1
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man/man1/gmx-make_edi.1
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man/man1/gmx-make_ndx.1
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man/man1/gmx-mdmat.1
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man/man1/gmx-mdrun.1
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man/man1/gmx-mindist.1
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man/man1/gmx-mk_angndx.1
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man/man1/gmx-morph.1
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man/man1/gmx-msd.1
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man/man1/gmx-nmeig.1
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man/man1/gmx-nmens.1
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man/man1/gmx-nmr.1
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man/man1/gmx-nmtraj.1
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man/man1/gmx-order.1
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man/man1/gmx-pairdist.1
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man/man1/gmx-pdb2gmx.1
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man/man1/gmx-pme_error.1
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man/man1/gmx-polystat.1
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man/man1/gmx-potential.1
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man/man1/gmx-principal.1
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man/man1/gmx-rama.1
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man/man1/gmx-rdf.1
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man/man1/gmx-report-methods.1
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man/man1/gmx-rms.1
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man/man1/gmx-rmsdist.1
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man/man1/gmx-rmsf.1
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man/man1/gmx-rotacf.1
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man/man1/gmx-rotmat.1
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man/man1/gmx-saltbr.1
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man/man1/gmx-sans.1
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man/man1/gmx-sasa.1
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man/man1/gmx-saxs.1
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man/man1/gmx-select.1
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man/man1/gmx-sham.1
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man/man1/gmx-sigeps.1
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man/man1/gmx-solvate.1
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man/man1/gmx-sorient.1
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man/man1/gmx-spatial.1
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man/man1/gmx-spol.1
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man/man1/gmx-tcaf.1
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man/man1/gmx-traj.1
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man/man1/gmx-trajectory.1
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man/man1/gmx-trjcat.1
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man/man1/gmx-trjconv.1
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man/man1/gmx-trjorder.1
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man/man1/gmx-tune_pme.1
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man/man1/gmx-vanhove.1
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man/man1/gmx-velacc.1
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man/man1/gmx-view.1
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man/man1/gmx-wham.1
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man/man1/gmx-wheel.1
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man/man1/gmx-x2top.1
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man/man1/gmx-xpm2ps.1
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man/man1/gmx.1
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share/cmake/gromacs/gromacs-config-version.cmake
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share/cmake/gromacs/gromacs-config.cmake
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share/cmake/gromacs/libgromacs-release.cmake
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share/cmake/gromacs/libgromacs.cmake
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share/gromacs/COPYING
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share/gromacs/README.tutor
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share/gromacs/README_FreeEnergyModifications.txt
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share/gromacs/template/CMakeLists.txt
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share/gromacs/template/Makefile.pkg
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share/gromacs/template/README
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|
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|
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|
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|
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|
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|
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|
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|
||||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||||
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|
||||||
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|
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|
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|
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|
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||||||
|
share/gromacs/top/ffG43a1.itp
|
||||||
|
share/gromacs/top/ffG43a2.itp
|
||||||
|
share/gromacs/top/ffG45a3.itp
|
||||||
|
share/gromacs/top/ffG53a5.itp
|
||||||
|
share/gromacs/top/ffG53a6.itp
|
||||||
|
share/gromacs/top/ffoplsaa-n.tst
|
||||||
|
share/gromacs/top/ffoplsaa.itp
|
||||||
|
share/gromacs/top/flexspc.itp
|
||||||
|
share/gromacs/top/flexspce.itp
|
||||||
|
share/gromacs/top/flexwat-ferguson.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos43a1.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos43a1.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos43a1.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos43a1.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/methanol.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/methanol216.gro
|
||||||
|
share/gromacs/top/gromos43a1.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos43a1.ff/watermodels.dat
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos43a2.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos43a2.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos43a2.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos43a2.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos43a2.ff/watermodels.dat
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos45a3.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos45a3.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos45a3.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos45a3.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos45a3.ff/watermodels.dat
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos53a5.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos53a5.ff/atomname2type.n2t
|
||||||
|
share/gromacs/top/gromos53a5.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos53a5.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos53a5.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos53a5.ff/watermodels.dat
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos53a6.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos53a6.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos53a6.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos53a6.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos53a6.ff/watermodels.dat
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/gromos54a7.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/gromos54a7.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/gromos54a7.ff/dppc.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/ff_dum.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/forcefield.doc
|
||||||
|
share/gromacs/top/gromos54a7.ff/forcefield.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/ions.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/popc.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/spc.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/spce.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/tip3p.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/tip4p.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/tmcl.itp
|
||||||
|
share/gromacs/top/gromos54a7.ff/watermodels.dat
|
||||||
|
share/gromacs/top/ha-shift.dat
|
||||||
|
share/gromacs/top/ions.itp
|
||||||
|
share/gromacs/top/nsfactor.dat
|
||||||
|
share/gromacs/top/oplsaa.ff/1propanol.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.c.tdb
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.hdb
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.n.tdb
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.r2b
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.rtp
|
||||||
|
share/gromacs/top/oplsaa.ff/aminoacids.vsd
|
||||||
|
share/gromacs/top/oplsaa.ff/atomname2type.n2t
|
||||||
|
share/gromacs/top/oplsaa.ff/atomtypes.atp
|
||||||
|
share/gromacs/top/oplsaa.ff/ethanol.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/ffbonded.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/ffnonbonded.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/forcefield.doc
|
||||||
|
share/gromacs/top/oplsaa.ff/forcefield.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/ions.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/methanol.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/spc.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/spce.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/tip3p.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/tip4p.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/tip4pew.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/tip5p.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/tip5pe.itp
|
||||||
|
share/gromacs/top/oplsaa.ff/watermodels.dat
|
||||||
|
share/gromacs/top/phbres.dat
|
||||||
|
share/gromacs/top/ps.m2p
|
||||||
|
share/gromacs/top/random.dat
|
||||||
|
share/gromacs/top/refi_aa.dat
|
||||||
|
share/gromacs/top/residues.dtd
|
||||||
|
share/gromacs/top/residues.xml
|
||||||
|
share/gromacs/top/residuetypes.dat
|
||||||
|
share/gromacs/top/sfactor.dat
|
||||||
|
share/gromacs/top/spc.itp
|
||||||
|
share/gromacs/top/spc216.gro
|
||||||
|
share/gromacs/top/spce.itp
|
||||||
|
share/gromacs/top/specbond.dat
|
||||||
|
share/gromacs/top/ss.map
|
||||||
|
share/gromacs/top/surface.dat
|
||||||
|
share/gromacs/top/sw.itp
|
||||||
|
share/gromacs/top/table6-10.xvg
|
||||||
|
share/gromacs/top/table6-11.xvg
|
||||||
|
share/gromacs/top/table6-12.xvg
|
||||||
|
share/gromacs/top/table6-8.xvg
|
||||||
|
share/gromacs/top/table6-9.xvg
|
||||||
|
share/gromacs/top/tip3p.itp
|
||||||
|
share/gromacs/top/tip4p.gro
|
||||||
|
share/gromacs/top/tip4p.itp
|
||||||
|
share/gromacs/top/tip5p.gro
|
||||||
|
share/gromacs/top/vdw-msms.dat
|
||||||
|
share/gromacs/top/vdwradii.dat
|
||||||
|
share/gromacs/top/xlateat.dat
|
|
@ -0,0 +1,6 @@
|
||||||
|
$NetBSD$
|
||||||
|
|
||||||
|
SHA1 (gromacs-2019.tar.gz) = 89155f31489be22593b98d403113d5eb5881a792
|
||||||
|
RMD160 (gromacs-2019.tar.gz) = 598f0b3b797a801ff5b4acef38cc248f69656fc2
|
||||||
|
SHA512 (gromacs-2019.tar.gz) = 54b11530e8ff671461e3ae9418d991fe242957943c944798cddf6efe740eee670a562cd5201dbba68b045f4bafd3afa2dc8de27e0643c7def4e05eaf0ccb5769
|
||||||
|
Size (gromacs-2019.tar.gz) = 33428725 bytes
|
|
@ -0,0 +1,28 @@
|
||||||
|
# $NetBSD: options.mk,v 1.2 2010/05/16 12:04:03 asau Exp $
|
||||||
|
|
||||||
|
PKG_OPTIONS_VAR= PKG_OPTIONS.gromacs
|
||||||
|
PKG_SUPPORTED_OPTIONS+= mpi x11
|
||||||
|
PKG_SUGGESTED_OPTIONS+= mpi x11
|
||||||
|
|
||||||
|
.include "../../mk/bsd.options.mk"
|
||||||
|
|
||||||
|
PLIST_VARS= x11
|
||||||
|
|
||||||
|
# MPI support:
|
||||||
|
.if !empty(PKG_OPTIONS:Mmpi)
|
||||||
|
CONFIGURE_ARGS+= --enable-mpi
|
||||||
|
PLIST_SUBST+= MPI=_mpi
|
||||||
|
.include "../../mk/mpi.buildlink3.mk"
|
||||||
|
.else
|
||||||
|
PLIST_SUBST+= MPI=
|
||||||
|
.endif
|
||||||
|
|
||||||
|
# X support:
|
||||||
|
.if !empty(PKG_OPTIONS:Mx11)
|
||||||
|
CONFIGURE_ARGS+= --with-x
|
||||||
|
PLIST.x11= yes
|
||||||
|
|
||||||
|
.include "../../x11/libX11/buildlink3.mk"
|
||||||
|
.include "../../x11/libICE/buildlink3.mk"
|
||||||
|
.include "../../x11/libSM/buildlink3.mk"
|
||||||
|
.endif
|
Loading…
Reference in New Issue