pkgsrc-WIP-changes archive
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index][Old Index]
gromac2018: Contains features not available in 2019
Module Name: pkgsrc-wip
Committed By: Jason Bacon <bacon%NetBSD.org@localhost>
Pushed By: outpaddling
Date: Tue Feb 5 08:35:15 2019 -0600
Changeset: b61ce1e54f90e571b34b0fc3b0effacd3cb0ff1c
Modified Files:
Makefile
Added Files:
gromacs2018/DESCR
gromacs2018/Makefile
gromacs2018/PLIST
gromacs2018/distinfo
gromacs2018/options.mk
Log Message:
gromac2018: Contains features not available in 2019
To see a diff of this commit:
https://wip.pkgsrc.org/cgi-bin/gitweb.cgi?p=pkgsrc-wip.git;a=commitdiff;h=b61ce1e54f90e571b34b0fc3b0effacd3cb0ff1c
Please note that diffs are not public domain; they are subject to the
copyright notices on the relevant files.
diffstat:
Makefile | 1 +
gromacs2018/DESCR | 10 +
gromacs2018/Makefile | 35 +++
gromacs2018/PLIST | 699 +++++++++++++++++++++++++++++++++++++++++++++++++
gromacs2018/distinfo | 6 +
gromacs2018/options.mk | 28 ++
6 files changed, 779 insertions(+)
diffs:
diff --git a/Makefile b/Makefile
index 9262df82f9..16c6ffa976 100644
--- a/Makefile
+++ b/Makefile
@@ -1195,6 +1195,7 @@ SUBDIR+= greybird-theme
SUBDIR+= grilo-plugins
SUBDIR+= grisbi
SUBDIR+= gromacs
+SUBDIR+= gromacs2018
SUBDIR+= groovy
SUBDIR+= grpc-java
SUBDIR+= grsync
diff --git a/gromacs2018/DESCR b/gromacs2018/DESCR
new file mode 100644
index 0000000000..17d86649e9
--- /dev/null
+++ b/gromacs2018/DESCR
@@ -0,0 +1,10 @@
+GROMACS is a versatile package to perform molecular dynamics,
+i.e. simulate the Newtonian equations of motion for systems with
+hundreds to millions of particles.
+
+It is primarily designed for biochemical molecules like proteins,
+lipids and nucleic acids that have a lot of complicated bonded
+interactions, but since GROMACS is extremely fast at calculating
+the nonbonded interactions (that usually dominate simulations)
+many groups are also using it for research on non-biological
+systems, e.g. polymers.
diff --git a/gromacs2018/Makefile b/gromacs2018/Makefile
new file mode 100644
index 0000000000..4c91529d8e
--- /dev/null
+++ b/gromacs2018/Makefile
@@ -0,0 +1,35 @@
+# $NetBSD: Makefile,v 1.17 2018/08/22 09:42:59 wiz Exp $
+#
+
+DISTNAME= gromacs-2018.4
+CATEGORIES= science
+MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
+
+MAINTAINER= bacon%NetBSD.org@localhost
+HOMEPAGE= http://www.gromacs.org/
+COMMENT= Molecular dynamics package
+LICENSE= gnu-gpl-v2
+
+USE_LANGUAGES= c c++
+USE_TOOLS+= cmake pkg-config
+USE_CMAKE= yes
+
+.include "options.mk"
+
+USE_TOOLS+= perl:run
+REPLACE_PERL= scripts/demux.pl scripts/xplor2gmx.pl
+
+CHECK_INTERPRETER_SKIP+= share/gromacs/tutor/gmxdemo/demo
+
+.include "../../mk/bsd.prefs.mk"
+
+.if $(MACHINE_ARCH) == "i386"
+CFLAGS+= -msse -msse2
+.endif
+
+.include "../../math/fftw/buildlink3.mk"
+.include "../../math/fftwf/buildlink3.mk"
+.include "../../math/gsl/buildlink3.mk" # optional
+.include "../../parallel/hwloc/buildlink3.mk"
+.include "../../textproc/libxml2/buildlink3.mk" # optional
+.include "../../mk/bsd.pkg.mk"
diff --git a/gromacs2018/PLIST b/gromacs2018/PLIST
new file mode 100644
index 0000000000..72c5ee7d82
--- /dev/null
+++ b/gromacs2018/PLIST
@@ -0,0 +1,699 @@
+@comment $NetBSD$
+bin/GMXRC
+bin/GMXRC.bash
+bin/GMXRC.csh
+bin/GMXRC.zsh
+bin/demux.pl
+bin/gmx
+bin/gmx-completion-gmx.bash
+bin/gmx-completion.bash
+bin/xplor2gmx.pl
+include/gromacs/analysisdata.h
+include/gromacs/analysisdata/abstractdata.h
+include/gromacs/analysisdata/analysisdata.h
+include/gromacs/analysisdata/arraydata.h
+include/gromacs/analysisdata/dataframe.h
+include/gromacs/analysisdata/datamodule.h
+include/gromacs/analysisdata/modules/average.h
+include/gromacs/analysisdata/modules/displacement.h
+include/gromacs/analysisdata/modules/histogram.h
+include/gromacs/analysisdata/modules/lifetime.h
+include/gromacs/analysisdata/modules/plot.h
+include/gromacs/commandline.h
+include/gromacs/commandline/cmdlinehelpwriter.h
+include/gromacs/commandline/cmdlineinit.h
+include/gromacs/commandline/cmdlinemodule.h
+include/gromacs/commandline/cmdlineoptionsmodule.h
+include/gromacs/commandline/cmdlineparser.h
+include/gromacs/commandline/cmdlineprogramcontext.h
+include/gromacs/commandline/filenm.h
+include/gromacs/commandline/pargs.h
+include/gromacs/commandline/viewit.h
+include/gromacs/fft/fft.h
+include/gromacs/fileio/confio.h
+include/gromacs/fileio/enxio.h
+include/gromacs/fileio/filetypes.h
+include/gromacs/fileio/gmxfio.h
+include/gromacs/fileio/matio.h
+include/gromacs/fileio/mtxio.h
+include/gromacs/fileio/oenv.h
+include/gromacs/fileio/pdbio.h
+include/gromacs/fileio/rgb.h
+include/gromacs/fileio/tpxio.h
+include/gromacs/fileio/trrio.h
+include/gromacs/fileio/trxio.h
+include/gromacs/fileio/xdr_datatype.h
+include/gromacs/fileio/xtcio.h
+include/gromacs/fileio/xvgr.h
+include/gromacs/gmxana/gstat.h
+include/gromacs/gpu_utils/hostallocator.h
+include/gromacs/linearalgebra/eigensolver.h
+include/gromacs/linearalgebra/matrix.h
+include/gromacs/linearalgebra/sparsematrix.h
+include/gromacs/listed-forces/listed-forces.h
+include/gromacs/math/3dtransforms.h
+include/gromacs/math/do_fit.h
+include/gromacs/math/functions.h
+include/gromacs/math/gmxcomplex.h
+include/gromacs/math/paddedvector.h
+include/gromacs/math/units.h
+include/gromacs/math/utilities.h
+include/gromacs/math/vec.h
+include/gromacs/math/vectypes.h
+include/gromacs/mdtypes/inputrec.h
+include/gromacs/mdtypes/md_enums.h
+include/gromacs/mdtypes/mdatom.h
+include/gromacs/mdtypes/state.h
+include/gromacs/options.h
+include/gromacs/options/abstractoption.h
+include/gromacs/options/abstractsection.h
+include/gromacs/options/basicoptions.h
+include/gromacs/options/filenameoption.h
+include/gromacs/options/filenameoptionmanager.h
+include/gromacs/options/ioptionsbehavior.h
+include/gromacs/options/ioptionscontainer.h
+include/gromacs/options/ioptionscontainerwithsections.h
+include/gromacs/options/isectionstorage.h
+include/gromacs/options/ivaluestore.h
+include/gromacs/options/optionfiletype.h
+include/gromacs/options/optionflags.h
+include/gromacs/options/options.h
+include/gromacs/options/optionsection.h
+include/gromacs/options/repeatingsection.h
+include/gromacs/options/timeunitmanager.h
+include/gromacs/options/valuestore.h
+include/gromacs/pbcutil/ishift.h
+include/gromacs/pbcutil/pbc.h
+include/gromacs/pbcutil/rmpbc.h
+include/gromacs/random.h
+include/gromacs/random/exponentialdistribution.h
+include/gromacs/random/gammadistribution.h
+include/gromacs/random/normaldistribution.h
+include/gromacs/random/seed.h
+include/gromacs/random/tabulatednormaldistribution.h
+include/gromacs/random/threefry.h
+include/gromacs/random/uniformintdistribution.h
+include/gromacs/random/uniformrealdistribution.h
+include/gromacs/selection.h
+include/gromacs/selection/indexutil.h
+include/gromacs/selection/nbsearch.h
+include/gromacs/selection/position.h
+include/gromacs/selection/selection.h
+include/gromacs/selection/selectioncollection.h
+include/gromacs/selection/selectionenums.h
+include/gromacs/selection/selectionoption.h
+include/gromacs/selection/selectionoptionbehavior.h
+include/gromacs/selection/selectionoptionmanager.h
+include/gromacs/timing/wallcycle.h
+include/gromacs/timing/walltime_accounting.h
+include/gromacs/topology/atomprop.h
+include/gromacs/topology/atoms.h
+include/gromacs/topology/block.h
+include/gromacs/topology/idef.h
+include/gromacs/topology/index.h
+include/gromacs/topology/mtop_util.h
+include/gromacs/topology/symtab.h
+include/gromacs/topology/topology.h
+include/gromacs/trajectory/energy.h
+include/gromacs/trajectory/trajectoryframe.h
+include/gromacs/trajectoryanalysis.h
+include/gromacs/trajectoryanalysis/analysismodule.h
+include/gromacs/trajectoryanalysis/analysissettings.h
+include/gromacs/trajectoryanalysis/cmdlinerunner.h
+include/gromacs/utility.h
+include/gromacs/utility/alignedallocator.h
+include/gromacs/utility/allocator.h
+include/gromacs/utility/arrayref.h
+include/gromacs/utility/arraysize.h
+include/gromacs/utility/basedefinitions.h
+include/gromacs/utility/baseversion.h
+include/gromacs/utility/classhelpers.h
+include/gromacs/utility/cstringutil.h
+include/gromacs/utility/current_function.h
+include/gromacs/utility/datafilefinder.h
+include/gromacs/utility/errorcodes.h
+include/gromacs/utility/exceptions.h
+include/gromacs/utility/fatalerror.h
+include/gromacs/utility/flags.h
+include/gromacs/utility/futil.h
+include/gromacs/utility/gmxassert.h
+include/gromacs/utility/init.h
+include/gromacs/utility/programcontext.h
+include/gromacs/utility/real.h
+include/gromacs/utility/smalloc.h
+include/gromacs/utility/stringutil.h
+include/gromacs/version.h
+lib/libgromacs.so
+lib/libgromacs.so.3
+lib/libgromacs.so.3.4.0
+lib/pkgconfig/libgromacs.pc
+man/man1/gmx-anadock.1
+man/man1/gmx-anaeig.1
+man/man1/gmx-analyze.1
+man/man1/gmx-angle.1
+man/man1/gmx-awh.1
+man/man1/gmx-bar.1
+man/man1/gmx-bundle.1
+man/man1/gmx-check.1
+man/man1/gmx-chi.1
+man/man1/gmx-cluster.1
+man/man1/gmx-clustsize.1
+man/man1/gmx-confrms.1
+man/man1/gmx-convert-tpr.1
+man/man1/gmx-covar.1
+man/man1/gmx-current.1
+man/man1/gmx-density.1
+man/man1/gmx-densmap.1
+man/man1/gmx-densorder.1
+man/man1/gmx-dielectric.1
+man/man1/gmx-dipoles.1
+man/man1/gmx-disre.1
+man/man1/gmx-distance.1
+man/man1/gmx-do_dssp.1
+man/man1/gmx-dos.1
+man/man1/gmx-dump.1
+man/man1/gmx-dyecoupl.1
+man/man1/gmx-dyndom.1
+man/man1/gmx-editconf.1
+man/man1/gmx-eneconv.1
+man/man1/gmx-enemat.1
+man/man1/gmx-energy.1
+man/man1/gmx-filter.1
+man/man1/gmx-freevolume.1
+man/man1/gmx-gangle.1
+man/man1/gmx-genconf.1
+man/man1/gmx-genion.1
+man/man1/gmx-genrestr.1
+man/man1/gmx-grompp.1
+man/man1/gmx-gyrate.1
+man/man1/gmx-h2order.1
+man/man1/gmx-hbond.1
+man/man1/gmx-helix.1
+man/man1/gmx-helixorient.1
+man/man1/gmx-help.1
+man/man1/gmx-hydorder.1
+man/man1/gmx-insert-molecules.1
+man/man1/gmx-lie.1
+man/man1/gmx-make_edi.1
+man/man1/gmx-make_ndx.1
+man/man1/gmx-mdmat.1
+man/man1/gmx-mdrun.1
+man/man1/gmx-mindist.1
+man/man1/gmx-mk_angndx.1
+man/man1/gmx-morph.1
+man/man1/gmx-msd.1
+man/man1/gmx-nmeig.1
+man/man1/gmx-nmens.1
+man/man1/gmx-nmr.1
+man/man1/gmx-nmtraj.1
+man/man1/gmx-order.1
+man/man1/gmx-pairdist.1
+man/man1/gmx-pdb2gmx.1
+man/man1/gmx-pme_error.1
+man/man1/gmx-polystat.1
+man/man1/gmx-potential.1
+man/man1/gmx-principal.1
+man/man1/gmx-rama.1
+man/man1/gmx-rdf.1
+man/man1/gmx-rms.1
+man/man1/gmx-rmsdist.1
+man/man1/gmx-rmsf.1
+man/man1/gmx-rotacf.1
+man/man1/gmx-rotmat.1
+man/man1/gmx-saltbr.1
+man/man1/gmx-sans.1
+man/man1/gmx-sasa.1
+man/man1/gmx-saxs.1
+man/man1/gmx-select.1
+man/man1/gmx-sham.1
+man/man1/gmx-sigeps.1
+man/man1/gmx-solvate.1
+man/man1/gmx-sorient.1
+man/man1/gmx-spatial.1
+man/man1/gmx-spol.1
+man/man1/gmx-tcaf.1
+man/man1/gmx-traj.1
+man/man1/gmx-trajectory.1
+man/man1/gmx-trjcat.1
+man/man1/gmx-trjconv.1
+man/man1/gmx-trjorder.1
+man/man1/gmx-tune_pme.1
+man/man1/gmx-vanhove.1
+man/man1/gmx-velacc.1
+man/man1/gmx-view.1
+man/man1/gmx-wham.1
+man/man1/gmx-wheel.1
+man/man1/gmx-x2top.1
+man/man1/gmx-xpm2ps.1
+man/man1/gmx.1
+share/cmake/gromacs/gromacs-config-version.cmake
+share/cmake/gromacs/gromacs-config.cmake
+share/cmake/gromacs/libgromacs-release.cmake
+share/cmake/gromacs/libgromacs.cmake
+share/gromacs/COPYING
+share/gromacs/README.tutor
+share/gromacs/README_FreeEnergyModifications.txt
+share/gromacs/template/CMakeLists.txt
+share/gromacs/template/Makefile.pkg
+share/gromacs/template/README
+share/gromacs/template/cmake/FindGROMACS.cmake
+share/gromacs/template/template.cpp
+share/gromacs/top/README
+share/gromacs/top/amber03.ff/aminoacids.arn
+share/gromacs/top/amber03.ff/aminoacids.c.tdb
+share/gromacs/top/amber03.ff/aminoacids.hdb
+share/gromacs/top/amber03.ff/aminoacids.n.tdb
+share/gromacs/top/amber03.ff/aminoacids.r2b
+share/gromacs/top/amber03.ff/aminoacids.rtp
+share/gromacs/top/amber03.ff/aminoacids.vsd
+share/gromacs/top/amber03.ff/atomtypes.atp
+share/gromacs/top/amber03.ff/dna.arn
+share/gromacs/top/amber03.ff/dna.hdb
+share/gromacs/top/amber03.ff/dna.r2b
+share/gromacs/top/amber03.ff/dna.rtp
+share/gromacs/top/amber03.ff/ffbonded.itp
+share/gromacs/top/amber03.ff/ffnonbonded.itp
+share/gromacs/top/amber03.ff/forcefield.doc
+share/gromacs/top/amber03.ff/forcefield.itp
+share/gromacs/top/amber03.ff/gbsa.itp
+share/gromacs/top/amber03.ff/ions.itp
+share/gromacs/top/amber03.ff/rna.arn
+share/gromacs/top/amber03.ff/rna.hdb
+share/gromacs/top/amber03.ff/rna.r2b
+share/gromacs/top/amber03.ff/rna.rtp
+share/gromacs/top/amber03.ff/spc.itp
+share/gromacs/top/amber03.ff/spce.itp
+share/gromacs/top/amber03.ff/tip3p.itp
+share/gromacs/top/amber03.ff/tip4p.itp
+share/gromacs/top/amber03.ff/tip4pew.itp
+share/gromacs/top/amber03.ff/tip5p.itp
+share/gromacs/top/amber03.ff/urea.itp
+share/gromacs/top/amber03.ff/watermodels.dat
+share/gromacs/top/amber94.ff/aminoacids.arn
+share/gromacs/top/amber94.ff/aminoacids.c.tdb
+share/gromacs/top/amber94.ff/aminoacids.hdb
+share/gromacs/top/amber94.ff/aminoacids.n.tdb
+share/gromacs/top/amber94.ff/aminoacids.r2b
+share/gromacs/top/amber94.ff/aminoacids.rtp
+share/gromacs/top/amber94.ff/aminoacids.vsd
+share/gromacs/top/amber94.ff/atomtypes.atp
+share/gromacs/top/amber94.ff/dna.arn
+share/gromacs/top/amber94.ff/dna.hdb
+share/gromacs/top/amber94.ff/dna.r2b
+share/gromacs/top/amber94.ff/dna.rtp
+share/gromacs/top/amber94.ff/ffbonded.itp
+share/gromacs/top/amber94.ff/ffnonbonded.itp
+share/gromacs/top/amber94.ff/forcefield.doc
+share/gromacs/top/amber94.ff/forcefield.itp
+share/gromacs/top/amber94.ff/gbsa.itp
+share/gromacs/top/amber94.ff/ions.itp
+share/gromacs/top/amber94.ff/rna.arn
+share/gromacs/top/amber94.ff/rna.hdb
+share/gromacs/top/amber94.ff/rna.r2b
+share/gromacs/top/amber94.ff/rna.rtp
+share/gromacs/top/amber94.ff/spc.itp
+share/gromacs/top/amber94.ff/spce.itp
+share/gromacs/top/amber94.ff/tip3p.itp
+share/gromacs/top/amber94.ff/tip4p.itp
+share/gromacs/top/amber94.ff/tip4pew.itp
+share/gromacs/top/amber94.ff/tip5p.itp
+share/gromacs/top/amber94.ff/urea.itp
+share/gromacs/top/amber94.ff/watermodels.dat
+share/gromacs/top/amber96.ff/aminoacids.arn
+share/gromacs/top/amber96.ff/aminoacids.c.tdb
+share/gromacs/top/amber96.ff/aminoacids.hdb
+share/gromacs/top/amber96.ff/aminoacids.n.tdb
+share/gromacs/top/amber96.ff/aminoacids.r2b
+share/gromacs/top/amber96.ff/aminoacids.rtp
+share/gromacs/top/amber96.ff/aminoacids.vsd
+share/gromacs/top/amber96.ff/atomtypes.atp
+share/gromacs/top/amber96.ff/dna.arn
+share/gromacs/top/amber96.ff/dna.hdb
+share/gromacs/top/amber96.ff/dna.r2b
+share/gromacs/top/amber96.ff/dna.rtp
+share/gromacs/top/amber96.ff/ffbonded.itp
+share/gromacs/top/amber96.ff/ffnonbonded.itp
+share/gromacs/top/amber96.ff/forcefield.doc
+share/gromacs/top/amber96.ff/forcefield.itp
+share/gromacs/top/amber96.ff/gbsa.itp
+share/gromacs/top/amber96.ff/ions.itp
+share/gromacs/top/amber96.ff/rna.arn
+share/gromacs/top/amber96.ff/rna.hdb
+share/gromacs/top/amber96.ff/rna.r2b
+share/gromacs/top/amber96.ff/rna.rtp
+share/gromacs/top/amber96.ff/spc.itp
+share/gromacs/top/amber96.ff/spce.itp
+share/gromacs/top/amber96.ff/tip3p.itp
+share/gromacs/top/amber96.ff/tip4p.itp
+share/gromacs/top/amber96.ff/tip4pew.itp
+share/gromacs/top/amber96.ff/tip5p.itp
+share/gromacs/top/amber96.ff/urea.itp
+share/gromacs/top/amber96.ff/watermodels.dat
+share/gromacs/top/amber99.ff/aminoacids.arn
+share/gromacs/top/amber99.ff/aminoacids.c.tdb
+share/gromacs/top/amber99.ff/aminoacids.hdb
+share/gromacs/top/amber99.ff/aminoacids.n.tdb
+share/gromacs/top/amber99.ff/aminoacids.r2b
+share/gromacs/top/amber99.ff/aminoacids.rtp
+share/gromacs/top/amber99.ff/aminoacids.vsd
+share/gromacs/top/amber99.ff/atomtypes.atp
+share/gromacs/top/amber99.ff/dna.arn
+share/gromacs/top/amber99.ff/dna.hdb
+share/gromacs/top/amber99.ff/dna.r2b
+share/gromacs/top/amber99.ff/dna.rtp
+share/gromacs/top/amber99.ff/ffbonded.itp
+share/gromacs/top/amber99.ff/ffnonbonded.itp
+share/gromacs/top/amber99.ff/forcefield.doc
+share/gromacs/top/amber99.ff/forcefield.itp
+share/gromacs/top/amber99.ff/gbsa.itp
+share/gromacs/top/amber99.ff/ions.itp
+share/gromacs/top/amber99.ff/rna.arn
+share/gromacs/top/amber99.ff/rna.hdb
+share/gromacs/top/amber99.ff/rna.r2b
+share/gromacs/top/amber99.ff/rna.rtp
+share/gromacs/top/amber99.ff/spc.itp
+share/gromacs/top/amber99.ff/spce.itp
+share/gromacs/top/amber99.ff/tip3p.itp
+share/gromacs/top/amber99.ff/tip4p.itp
+share/gromacs/top/amber99.ff/tip4pew.itp
+share/gromacs/top/amber99.ff/tip5p.itp
+share/gromacs/top/amber99.ff/urea.itp
+share/gromacs/top/amber99.ff/watermodels.dat
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp
+share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd
+share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp
+share/gromacs/top/amber99sb-ildn.ff/dna.arn
+share/gromacs/top/amber99sb-ildn.ff/dna.hdb
+share/gromacs/top/amber99sb-ildn.ff/dna.r2b
+share/gromacs/top/amber99sb-ildn.ff/dna.rtp
+share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp
+share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp
+share/gromacs/top/amber99sb-ildn.ff/forcefield.doc
+share/gromacs/top/amber99sb-ildn.ff/forcefield.itp
+share/gromacs/top/amber99sb-ildn.ff/gbsa.itp
+share/gromacs/top/amber99sb-ildn.ff/ions.itp
+share/gromacs/top/amber99sb-ildn.ff/rna.arn
+share/gromacs/top/amber99sb-ildn.ff/rna.hdb
+share/gromacs/top/amber99sb-ildn.ff/rna.r2b
+share/gromacs/top/amber99sb-ildn.ff/rna.rtp
+share/gromacs/top/amber99sb-ildn.ff/spc.itp
+share/gromacs/top/amber99sb-ildn.ff/spce.itp
+share/gromacs/top/amber99sb-ildn.ff/tip3p.itp
+share/gromacs/top/amber99sb-ildn.ff/tip4p.itp
+share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp
+share/gromacs/top/amber99sb-ildn.ff/tip5p.itp
+share/gromacs/top/amber99sb-ildn.ff/urea.itp
+share/gromacs/top/amber99sb-ildn.ff/watermodels.dat
+share/gromacs/top/amber99sb.ff/aminoacids.arn
+share/gromacs/top/amber99sb.ff/aminoacids.c.tdb
+share/gromacs/top/amber99sb.ff/aminoacids.hdb
+share/gromacs/top/amber99sb.ff/aminoacids.n.tdb
+share/gromacs/top/amber99sb.ff/aminoacids.r2b
+share/gromacs/top/amber99sb.ff/aminoacids.rtp
+share/gromacs/top/amber99sb.ff/aminoacids.vsd
+share/gromacs/top/amber99sb.ff/atomtypes.atp
+share/gromacs/top/amber99sb.ff/dna.arn
+share/gromacs/top/amber99sb.ff/dna.hdb
+share/gromacs/top/amber99sb.ff/dna.r2b
+share/gromacs/top/amber99sb.ff/dna.rtp
+share/gromacs/top/amber99sb.ff/ffbonded.itp
+share/gromacs/top/amber99sb.ff/ffnonbonded.itp
+share/gromacs/top/amber99sb.ff/forcefield.doc
+share/gromacs/top/amber99sb.ff/forcefield.itp
+share/gromacs/top/amber99sb.ff/gbsa.itp
+share/gromacs/top/amber99sb.ff/ions.itp
+share/gromacs/top/amber99sb.ff/rna.arn
+share/gromacs/top/amber99sb.ff/rna.hdb
+share/gromacs/top/amber99sb.ff/rna.r2b
+share/gromacs/top/amber99sb.ff/rna.rtp
+share/gromacs/top/amber99sb.ff/spc.itp
+share/gromacs/top/amber99sb.ff/spce.itp
+share/gromacs/top/amber99sb.ff/tip3p.itp
+share/gromacs/top/amber99sb.ff/tip4p.itp
+share/gromacs/top/amber99sb.ff/tip4pew.itp
+share/gromacs/top/amber99sb.ff/tip5p.itp
+share/gromacs/top/amber99sb.ff/urea.itp
+share/gromacs/top/amber99sb.ff/watermodels.dat
+share/gromacs/top/amberGS.ff/aminoacids.arn
+share/gromacs/top/amberGS.ff/aminoacids.c.tdb
+share/gromacs/top/amberGS.ff/aminoacids.hdb
+share/gromacs/top/amberGS.ff/aminoacids.n.tdb
+share/gromacs/top/amberGS.ff/aminoacids.r2b
+share/gromacs/top/amberGS.ff/aminoacids.rtp
+share/gromacs/top/amberGS.ff/aminoacids.vsd
+share/gromacs/top/amberGS.ff/atomtypes.atp
+share/gromacs/top/amberGS.ff/dna.arn
+share/gromacs/top/amberGS.ff/dna.hdb
+share/gromacs/top/amberGS.ff/dna.r2b
+share/gromacs/top/amberGS.ff/dna.rtp
+share/gromacs/top/amberGS.ff/ffbonded.itp
+share/gromacs/top/amberGS.ff/ffnonbonded.itp
+share/gromacs/top/amberGS.ff/forcefield.doc
+share/gromacs/top/amberGS.ff/forcefield.itp
+share/gromacs/top/amberGS.ff/gbsa.itp
+share/gromacs/top/amberGS.ff/ions.itp
+share/gromacs/top/amberGS.ff/rna.arn
+share/gromacs/top/amberGS.ff/rna.hdb
+share/gromacs/top/amberGS.ff/rna.r2b
+share/gromacs/top/amberGS.ff/rna.rtp
+share/gromacs/top/amberGS.ff/spc.itp
+share/gromacs/top/amberGS.ff/spce.itp
+share/gromacs/top/amberGS.ff/tip3p.itp
+share/gromacs/top/amberGS.ff/tip4p.itp
+share/gromacs/top/amberGS.ff/tip4pew.itp
+share/gromacs/top/amberGS.ff/tip5p.itp
+share/gromacs/top/amberGS.ff/urea.itp
+share/gromacs/top/amberGS.ff/watermodels.dat
+share/gromacs/top/atom_nom.tbl
+share/gromacs/top/atommass.dat
+share/gromacs/top/bonds.dlg
+share/gromacs/top/ca-shift.dat
+share/gromacs/top/cb-shift.dat
+share/gromacs/top/charmm27.ff/aminoacids.arn
+share/gromacs/top/charmm27.ff/aminoacids.c.tdb
+share/gromacs/top/charmm27.ff/aminoacids.hdb
+share/gromacs/top/charmm27.ff/aminoacids.n.tdb
+share/gromacs/top/charmm27.ff/aminoacids.r2b
+share/gromacs/top/charmm27.ff/aminoacids.rtp
+share/gromacs/top/charmm27.ff/aminoacids.vsd
+share/gromacs/top/charmm27.ff/atomtypes.atp
+share/gromacs/top/charmm27.ff/cmap.itp
+share/gromacs/top/charmm27.ff/dna.arn
+share/gromacs/top/charmm27.ff/dna.c.tdb
+share/gromacs/top/charmm27.ff/dna.hdb
+share/gromacs/top/charmm27.ff/dna.n.tdb
+share/gromacs/top/charmm27.ff/dna.rtp
+share/gromacs/top/charmm27.ff/ffbonded.itp
+share/gromacs/top/charmm27.ff/ffnabonded.itp
+share/gromacs/top/charmm27.ff/ffnanonbonded.itp
+share/gromacs/top/charmm27.ff/ffnonbonded.itp
+share/gromacs/top/charmm27.ff/forcefield.doc
+share/gromacs/top/charmm27.ff/forcefield.itp
+share/gromacs/top/charmm27.ff/gb.itp
+share/gromacs/top/charmm27.ff/ions.itp
+share/gromacs/top/charmm27.ff/lipids.hdb
+share/gromacs/top/charmm27.ff/lipids.rtp
+share/gromacs/top/charmm27.ff/rna.arn
+share/gromacs/top/charmm27.ff/rna.c.tdb
+share/gromacs/top/charmm27.ff/rna.hdb
+share/gromacs/top/charmm27.ff/rna.n.tdb
+share/gromacs/top/charmm27.ff/rna.r2b
+share/gromacs/top/charmm27.ff/rna.rtp
+share/gromacs/top/charmm27.ff/spc.itp
+share/gromacs/top/charmm27.ff/spce.itp
+share/gromacs/top/charmm27.ff/tip3p.itp
+share/gromacs/top/charmm27.ff/tip4p.itp
+share/gromacs/top/charmm27.ff/tip5p.itp
+share/gromacs/top/charmm27.ff/tips3p.itp
+share/gromacs/top/charmm27.ff/watermodels.dat
+share/gromacs/top/co-shift.dat
+share/gromacs/top/defselection.dat
+share/gromacs/top/dgsolv.dat
+share/gromacs/top/edissoc.dat
+share/gromacs/top/electroneg.dat
+share/gromacs/top/elements.dat
+share/gromacs/top/export.dlg
+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/gbsa.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
diff --git a/gromacs2018/distinfo b/gromacs2018/distinfo
new file mode 100644
index 0000000000..d36326b6ed
--- /dev/null
+++ b/gromacs2018/distinfo
@@ -0,0 +1,6 @@
+$NetBSD$
+
+SHA1 (gromacs-2018.4.tar.gz) = 2ee68c3ef3176991238bb36445de0f48c34af78b
+RMD160 (gromacs-2018.4.tar.gz) = 88fba994a6fb944f2b8afcb83755399b010a951e
+SHA512 (gromacs-2018.4.tar.gz) = 8ef0b90b2c266bb706c8fdba12e763de9c21aad197c1c71f48c06378644a734a3694172804db6c916a4974a9832b128512f2445d0b72783811e64edd22d27955
+Size (gromacs-2018.4.tar.gz) = 29918276 bytes
diff --git a/gromacs2018/options.mk b/gromacs2018/options.mk
new file mode 100644
index 0000000000..817bb512fa
--- /dev/null
+++ b/gromacs2018/options.mk
@@ -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+= mpich x11
+PKG_SUGGESTED_OPTIONS+= x11
+
+.include "../../mk/bsd.options.mk"
+
+PLIST_VARS= x11
+
+# MPI support:
+.if !empty(PKG_OPTIONS:Mmpich)
+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
Home |
Main Index |
Thread Index |
Old Index