mirror of
https://git.FreeBSD.org/ports.git
synced 2024-12-26 05:02:18 +00:00
New port science/gromacs
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, and also the World's fastest Molecular Dynamics under GPL. PR: 71211 Submitted by: Stephen Montgomery-Smith <stephen@math.missouri.edu> Reviewed by: Bruno Afonso <brunomiguel@dequim.ist.utl.pt>
This commit is contained in:
Maho Nakata
parent
26bd231cac
commit
05abcbf242
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=119761
@ -23,6 +23,7 @@
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SUBDIR += ghemical
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SUBDIR += glens
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SUBDIR += gramps
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SUBDIR += gromacs
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SUBDIR += hdf
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SUBDIR += hdf5
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SUBDIR += kmovisto
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150
science/gromacs/Makefile
Normal file
150
science/gromacs/Makefile
Normal file
@ -0,0 +1,150 @@
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# New ports collection makefile for: gromacs
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# Date created: August 28 2004
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# Whom: Stephen Montgomery-Smith <stephen@math.missouri.edu>
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#
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# $FreeBSD$
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#
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PORTNAME= gromacs
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PORTVERSION= 3.2.1
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CATEGORIES= science
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MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
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MAINTAINER= stephen@math.missouri.edu
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COMMENT= Compute molecular dynamics
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.ifndef WITHOUT_FFTW
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LIB_DEPENDS= fftw:${PORTSDIR}/math/fftw:install
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.endif
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.ifdef WITH_MPI
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BUILD_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install
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RUN_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install
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.endif
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USE_GMAKE= yes
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GNU_CONFIGURE= yes
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CONFIGURE_TARGET= --build=${MACHINE_ARCH}-portbld-freebsd${OSREL}
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CONFIGURE_ENV= CPPFLAGS=-I${LOCALBASE}/include LDFLAGS=-L${LOCALBASE}/lib
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CONFIGURE_ARGS= --exec-prefix=${PREFIX}
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PLIST_SUB= BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL}
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.ifndef WITHOUT_FFTW
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.ifdef WITH_FLOAT
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IGNORE= Cannot currently build with fftw and single precision floating point
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.elifdef WITH_MPI
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IGNORE= Cannot currently build with fftw and mpi support
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.endif
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.endif
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.ifdef WITHOUT_X
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PLIST_SUB+= WITHOUT_X="@comment "
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CONFIGURE_ARGS+= --without-x
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.else
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PLIST_SUB+= WITHOUT_X=
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CONFIGURE_ARGS+= --with-x
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USE_XLIB= yes
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.endif
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.ifdef WITHOUT_FFTW
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CONFIGURE_ARGS+= --without-fftw
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.endif
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.ifdef WITH_MPI
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CONFIGURE_ARGS+= --enable-mpi
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CONFIGURE_ENV+= MPICC=${PREFIX}/mpich/bin/mpicc
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PLIST_SUB+= WITH_MPI= _MPI=_mpi
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.else
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PLIST_SUB+= WITH_MPI="@comment " SUFFIX_MPI=
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.endif
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MAN1= anadock.1 \
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g_cluster.1 \
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g_filter.1 \
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g_potential.1 \
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g_velacc.1 \
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ngmx.1 \
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cdist.1 \
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g_clustsize.1 \
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g_gyrate.1 \
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g_rama.1 \
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g_wham.1 \
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pdb2gmx.1 \
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disco.1 \
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g_confrms.1 \
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g_h2order.1 \
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g_rdf.1 \
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genbox.1 \
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protonate.1 \
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do_dssp.1 \
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g_covar.1 \
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g_hbond.1 \
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g_rms.1 \
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genconf.1 \
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tpbconv.1 \
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editconf.1 \
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g_density.1 \
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g_helix.1 \
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g_rmsdist.1 \
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genion.1 \
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trjcat.1 \
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eneconv.1 \
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g_dielectric.1 \
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g_lie.1 \
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g_rmsf.1 \
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genpr.1 \
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trjconv.1 \
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ffscan.1 \
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g_dih.1 \
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g_mdmat.1 \
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g_rotacf.1 \
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gmxcheck.1 \
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trjorder.1 \
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g_anaeig.1 \
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g_dipoles.1 \
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g_mindist.1 \
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g_saltbr.1 \
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gmxdump.1 \
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wheel.1 \
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g_analyze.1 \
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g_disre.1 \
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g_morph.1 \
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g_sas.1 \
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grompp.1 \
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x2top.1 \
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g_angle.1 \
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g_dist.1 \
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g_msd.1 \
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g_sgangle.1 \
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highway.1 \
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xpm2ps.1 \
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g_bond.1 \
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g_dyndom.1 \
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g_nmeig.1 \
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g_sorient.1 \
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make_ndx.1 \
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xrama.1 \
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g_bundle.1 \
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g_enemat.1 \
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g_nmens.1 \
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g_tcaf.1 \
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mdrun.1 \
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g_chi.1 \
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g_energy.1 \
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g_order.1 \
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g_traj.1 \
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mk_angndx.1
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.include <bsd.port.pre.mk>
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pre-fetch:
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@${ECHO}
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@${ECHO} "OPTIONS:"
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@${ECHO}
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@${ECHO} "To compile without X11: define WITHOUT_X"
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@${ECHO} "To compile using single precision floating point: define WITH_FLOAT"
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@${ECHO} "To compile without fftw: define WITHOUT_FFTW"
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@${ECHO} "To compile with mpi: define WITH_MPI"
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@${ECHO}
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.include <bsd.port.post.mk>
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2
science/gromacs/distinfo
Normal file
2
science/gromacs/distinfo
Normal file
@ -0,0 +1,2 @@
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MD5 (gromacs-3.2.1.tar.gz) = d298386495f6ee39b3155ce951984485
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SIZE (gromacs-3.2.1.tar.gz) = 3302723
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5
science/gromacs/pkg-descr
Normal file
5
science/gromacs/pkg-descr
Normal file
@ -0,0 +1,5 @@
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GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
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the Newtonian equations of motion for systems with hundreds to millions of
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particles.
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WWW: http://www.gromacs.org
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553
science/gromacs/pkg-plist
Normal file
553
science/gromacs/pkg-plist
Normal file
@ -0,0 +1,553 @@
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lib/libgmx%%SUFFIX_MPI%%.la
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lib/libgmx%%SUFFIX_MPI%%.a
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lib/libmd%%SUFFIX_MPI%%.la
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lib/libmd%%SUFFIX_MPI%%.a
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lib/libgmxana%%SUFFIX_MPI%%.la
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%%WITH_MPI%%lib/libgmxana%%SUFFIX_MPI%%.a
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lib/libgmxana.a
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%%WITHOUT_X%%bin/ngmx
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%%WITHOUT_X%%bin/xrama
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%%WITHOUT_X%%bin/highway
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bin/grompp
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bin/mdrun
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bin/tpbconv
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bin/pdb2gmx
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bin/protonate
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bin/luck
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bin/gmxdump
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bin/gmxcheck
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bin/x2top
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bin/ffscan
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bin/average
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bin/do_dssp
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bin/editconf
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bin/eneconv
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bin/genbox
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bin/genconf
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bin/genpr
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bin/make_ndx
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bin/mk_angndx
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bin/trjcat
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bin/trjconv
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bin/trjorder
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bin/wheel
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bin/xpm2ps
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bin/genion
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bin/anadock
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bin/cdist
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bin/disco
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bin/g_angle
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bin/make_edi
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bin/g_analyze
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bin/g_anaeig
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bin/g_bond
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bin/g_bundle
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bin/g_chi
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bin/g_cluster
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bin/g_confrms
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bin/g_covar
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bin/g_density
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bin/g_dih
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bin/g_dielectric
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bin/g_dipoles
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bin/g_disre
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bin/g_dist
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bin/g_dyndom
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bin/g_enemat
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bin/g_energy
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bin/g_lie
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bin/g_filter
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bin/g_gyrate
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bin/g_h2order
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bin/g_hbond
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bin/g_helix
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bin/g_mindist
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bin/g_msd
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bin/g_morph
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bin/g_nmeig
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bin/g_nmens
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bin/g_order
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bin/g_potential
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bin/g_rama
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bin/g_rdf
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bin/g_rms
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bin/g_rmsdist
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bin/g_rmsf
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bin/g_rotacf
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bin/g_saltbr
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bin/g_sas
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bin/g_sgangle
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bin/g_sorient
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bin/g_tcaf
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bin/g_traj
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bin/g_velacc
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bin/g_clustsize
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bin/g_mdmat
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bin/g_wham
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bin/GMXRC
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bin/GMXRC.csh
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bin/GMXRC.bash
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bin/GMXRC.zsh
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bin/completion.csh
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bin/completion.bash
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bin/completion.zsh
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share/gromacs/top/ffgmx.itp
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share/gromacs/top/ffgmxnb.itp
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share/gromacs/top/ffgmxbon.itp
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share/gromacs/top/ffgmx.atp
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share/gromacs/top/ffgmx.hdb
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share/gromacs/top/ffgmx.n2t
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share/gromacs/top/ffgmx.rtp
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share/gromacs/top/ffgmx-c.tdb
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share/gromacs/top/ffgmx-n.tdb
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share/gromacs/top/ffgmx2.itp
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share/gromacs/top/ffgmx2nb.itp
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share/gromacs/top/ffgmx2bon.itp
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share/gromacs/top/ffgmx2.atp
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share/gromacs/top/ffgmx2.hdb
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share/gromacs/top/ffgmx2.rtp
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share/gromacs/top/ffgmx2-c.tdb
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share/gromacs/top/ffgmx2-n.tdb
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share/gromacs/top/ffG43a1.itp
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share/gromacs/top/ffG43a1nb.itp
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share/gromacs/top/ffG43a1bon.itp
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share/gromacs/top/ffG43a1.atp
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share/gromacs/top/ffG43a1.hdb
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share/gromacs/top/ffG43a1.rtp
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share/gromacs/top/ffG43a1-c.tdb
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share/gromacs/top/ffG43a1-n.tdb
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share/gromacs/top/ffG43a2.itp
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share/gromacs/top/ffG43a2nb.itp
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share/gromacs/top/ffG43a2bon.itp
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share/gromacs/top/ffG43a2.atp
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share/gromacs/top/ffG43a2.hdb
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share/gromacs/top/ffG43a2.rtp
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share/gromacs/top/ffG43a2-c.tdb
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share/gromacs/top/ffG43a2-n.tdb
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share/gromacs/top/ffG43b1.itp
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share/gromacs/top/ffG43b1nb.itp
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share/gromacs/top/ffG43b1bon.itp
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share/gromacs/top/ffG43b1.atp
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share/gromacs/top/ffG43b1.hdb
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share/gromacs/top/ffG43b1.rtp
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share/gromacs/top/ffG43b1-c.tdb
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share/gromacs/top/ffG43b1-n.tdb
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share/gromacs/top/ffgmx.ddb
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share/gromacs/top/ffgmx2.ddb
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share/gromacs/top/ffG43a1.ddb
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share/gromacs/top/ffG43a2.ddb
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share/gromacs/top/ffG43b1.ddb
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share/gromacs/top/ffoplsaa.atp
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share/gromacs/top/ffoplsaa.itp
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share/gromacs/top/ffoplsaabon.itp
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share/gromacs/top/ffoplsaanb.itp
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share/gromacs/top/ffoplsaa.hdb
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share/gromacs/top/ffoplsaa-n.tdb
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share/gromacs/top/ffoplsaa-c.tdb
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share/gromacs/top/ffoplsaa.rtp
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share/gromacs/top/ffoplsaa.ddb
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share/gromacs/top/1mlg.itp
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share/gromacs/top/2mlg.itp
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share/gromacs/top/benzamide.itp
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share/gromacs/top/bondadd.itp
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share/gromacs/top/buck.itp
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share/gromacs/top/decane.itp
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share/gromacs/top/dlg.itp
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share/gromacs/top/dmso.itp
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share/gromacs/top/fa.itp
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share/gromacs/top/ff_dum.itp
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share/gromacs/top/flexspc.itp
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share/gromacs/top/flexspce.itp
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share/gromacs/top/flexwat-ferguson.itp
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share/gromacs/top/h2p4o13.itp
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share/gromacs/top/h2p8o25.itp
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share/gromacs/top/h2po4.itp
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share/gromacs/top/ions.itp
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share/gromacs/top/methanol.itp
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share/gromacs/top/spc.itp
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share/gromacs/top/spce.itp
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share/gromacs/top/tfe.itp
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share/gromacs/top/tip3p.itp
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share/gromacs/top/tip4p.itp
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share/gromacs/top/urea.itp
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share/gromacs/top/dgsolv.dat
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share/gromacs/top/dec50.gro
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share/gromacs/top/dmso.gro
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share/gromacs/top/spc216.gro
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share/gromacs/top/tip4p.gro
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share/gromacs/top/urea+h2o.gro
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share/gromacs/top/aminoacids.dat
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share/gromacs/top/atommass.dat
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share/gromacs/top/bromacs.dat
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share/gromacs/top/ca-shift.dat
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share/gromacs/top/cb-shift.dat
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share/gromacs/top/co-shift.dat
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share/gromacs/top/edissoc.dat
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share/gromacs/top/FF.dat
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share/gromacs/top/ss.map
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share/gromacs/top/gurgle.dat
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share/gromacs/top/ha-shift.dat
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share/gromacs/top/links.dat
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share/gromacs/top/phbres.dat
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||||
share/gromacs/top/random.dat
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share/gromacs/top/refi_aa.dat
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share/gromacs/top/specbond.dat
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share/gromacs/top/surface.dat
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share/gromacs/top/vdwradii.dat
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||||
share/gromacs/top/xlateat.dat
|
||||
share/gromacs/top/export.dlg
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||||
share/gromacs/top/bonds.dlg
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share/gromacs/top/ps.m2p
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||||
share/gromacs/top/table6-10.xvg
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||||
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/atom_nom.tbl
|
||||
share/gromacs/top/gromacs.dtd
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||||
share/gromacs/top/tip5p.gro
|
||||
share/gromacs/top/tip5p.itp
|
||||
share/gromacs/top/sw.itp
|
||||
share/gromacs/tutor/nmr1/conf.gro
|
||||
share/gromacs/tutor/nmr1/grompp.mdp
|
||||
share/gromacs/tutor/nmr1/pep.pdb
|
||||
share/gromacs/tutor/nmr1/topol.top
|
||||
share/gromacs/tutor/nmr2/conf.gro
|
||||
share/gromacs/tutor/nmr2/genconf.gcp
|
||||
share/gromacs/tutor/nmr2/grompp.mdp
|
||||
share/gromacs/tutor/nmr2/pep.pdb
|
||||
share/gromacs/tutor/nmr2/topol.top
|
||||
share/gromacs/tutor/speptide/em.mdp
|
||||
share/gromacs/tutor/speptide/full.mdp
|
||||
share/gromacs/tutor/speptide/pr.mdp
|
||||
share/gromacs/tutor/speptide/speptide.pdb
|
||||
share/gromacs/tutor/water/index.ndx
|
||||
share/gromacs/tutor/water/conf.gro
|
||||
share/gromacs/tutor/water/spc216.pdb
|
||||
share/gromacs/tutor/water/grompp.mdp
|
||||
share/gromacs/tutor/water/topol.top
|
||||
share/gromacs/tutor/gmxdemo/cpeptide.pdb
|
||||
share/gromacs/tutor/gmxdemo/demo
|
||||
share/gromacs/tutor/methanol/index.ndx
|
||||
share/gromacs/tutor/methanol/conf.gro
|
||||
share/gromacs/tutor/methanol/methanol.pdb
|
||||
share/gromacs/tutor/methanol/grompp.mdp
|
||||
share/gromacs/tutor/methanol/topol.top
|
||||
share/gromacs/tutor/methanol/methanol.itp
|
||||
share/gromacs/tutor/mixed/index.ndx
|
||||
share/gromacs/tutor/mixed/conf.gro
|
||||
share/gromacs/tutor/mixed/mixed.pdb
|
||||
share/gromacs/tutor/mixed/grompp.mdp
|
||||
share/gromacs/tutor/mixed/topol.top
|
||||
share/gromacs/tutor/cleanit
|
||||
share/gromacs/template/template.c
|
||||
share/gromacs/template/README
|
||||
share/gromacs/template/Makefile.%%BUILD%%
|
||||
share/gromacs/html/online.html
|
||||
share/gromacs/html/gmxfaq.html
|
||||
share/gromacs/html/images/features.gif
|
||||
share/gromacs/html/images/flow_leftrightup.gif
|
||||
share/gromacs/html/images/flow_vrule.gif
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share/gromacs/html/images/flow_down.gif
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share/gromacs/html/images/flow_leftup.gif
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share/gromacs/html/images/links.gif
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share/gromacs/html/images/articles.gif
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share/gromacs/html/images/flow_downleft.gif
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share/gromacs/html/images/flow_right+left.gif
|
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share/gromacs/html/images/mail.gif
|
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share/gromacs/html/images/bench.gif
|
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share/gromacs/html/images/flow_hline.gif
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share/gromacs/html/images/flow_right.gif
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share/gromacs/html/images/manual.gif
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share/gromacs/html/images/charts_down.gif
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share/gromacs/html/images/flow_left.gif
|
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share/gromacs/html/images/flow_rightleftdown.gif
|
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share/gromacs/html/images/gmxlogo_small.jpg
|
||||
share/gromacs/html/images/charts_up.gif
|
||||
share/gromacs/html/images/faq.gif
|
||||
share/gromacs/html/images/flow_leftright.gif
|
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share/gromacs/html/images/flow_uprightleft.gif
|
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share/gromacs/html/images/software.gif
|
||||
share/gromacs/html/images/flow_leftrightdown.gif
|
||||
share/gromacs/html/images/flow_vline.gif
|
||||
share/gromacs/html/images/topologies.gif
|
||||
share/gromacs/html/images/plotje.gif
|
||||
share/gromacs/html/images/xvgr.gif
|
||||
share/gromacs/html/images/1ctf-0.jpg
|
||||
share/gromacs/html/images/1ctf-0.2.jpg
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||||
share/gromacs/html/images/1ctf-0.5.jpg
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||||
share/gromacs/html/images/1ctf-1.jpg
|
||||
share/gromacs/html/images/1ctf-4.jpg
|
||||
share/gromacs/html/images/1ctf-10.jpg
|
||||
share/gromacs/html/online/dat.html
|
||||
share/gromacs/html/online/g_disre.html
|
||||
share/gromacs/html/online/g_sorient.html
|
||||
share/gromacs/html/online/ndx.html
|
||||
share/gromacs/html/online/dlg.html
|
||||
share/gromacs/html/online/g_dist.html
|
||||
share/gromacs/html/online/g_tcaf.html
|
||||
share/gromacs/html/online/ngmx.html
|
||||
share/gromacs/html/online/do_dssp.html
|
||||
share/gromacs/html/online/g_dyndom.html
|
||||
share/gromacs/html/online/g_traj.html
|
||||
share/gromacs/html/online/edi.html
|
||||
share/gromacs/html/online/g_enemat.html
|
||||
share/gromacs/html/online/g_velacc.html
|
||||
share/gromacs/html/online/options.html
|
||||
share/gromacs/html/online/editconf.html
|
||||
share/gromacs/html/online/g_energy.html
|
||||
share/gromacs/html/online/genbox.html
|
||||
share/gromacs/html/online/out.html
|
||||
share/gromacs/html/online/edo.html
|
||||
share/gromacs/html/online/g_gyrate.html
|
||||
share/gromacs/html/online/genconf.html
|
||||
share/gromacs/html/online/pdb.html
|
||||
share/gromacs/html/online/edr.html
|
||||
share/gromacs/html/online/g_h2order.html
|
||||
share/gromacs/html/online/genion.html
|
||||
share/gromacs/html/online/pdb2gmx.html
|
||||
share/gromacs/html/online/ene.html
|
||||
share/gromacs/html/online/g_hbond.html
|
||||
share/gromacs/html/online/genpr.html
|
||||
share/gromacs/html/online/protonate.html
|
||||
share/gromacs/html/online/eneconv.html
|
||||
share/gromacs/html/online/g_helix.html
|
||||
share/gromacs/html/online/getting_started.html
|
||||
share/gromacs/html/online/rtp.html
|
||||
share/gromacs/html/online/eps.html
|
||||
share/gromacs/html/online/g_lie.html
|
||||
share/gromacs/html/online/gmxcheck.html
|
||||
share/gromacs/html/online/tex.html
|
||||
share/gromacs/html/online/files.html
|
||||
share/gromacs/html/online/g_mdmat.html
|
||||
share/gromacs/html/online/gmxdump.html
|
||||
share/gromacs/html/online/top.html
|
||||
share/gromacs/html/online/flow.html
|
||||
share/gromacs/html/online/g_mindist.html
|
||||
share/gromacs/html/online/gro.html
|
||||
share/gromacs/html/online/tpa.html
|
||||
share/gromacs/html/online/g87.html
|
||||
share/gromacs/html/online/g_morph.html
|
||||
share/gromacs/html/online/grompp.html
|
||||
share/gromacs/html/online/tpb.html
|
||||
share/gromacs/html/online/g96.html
|
||||
share/gromacs/html/online/g_msd.html
|
||||
share/gromacs/html/online/hat.html
|
||||
share/gromacs/html/online/tpbconv.html
|
||||
share/gromacs/html/online/g_anaeig.html
|
||||
share/gromacs/html/online/g_nmeig.html
|
||||
share/gromacs/html/online/highway.html
|
||||
share/gromacs/html/online/tpr.html
|
||||
share/gromacs/html/online/g_analyze.html
|
||||
share/gromacs/html/online/g_nmens.html
|
||||
share/gromacs/html/online/include_bot.html
|
||||
share/gromacs/html/online/trj.html
|
||||
share/gromacs/html/online/g_angle.html
|
||||
share/gromacs/html/online/g_order.html
|
||||
share/gromacs/html/online/include_top.html
|
||||
share/gromacs/html/online/trjcat.html
|
||||
share/gromacs/html/online/g_bond.html
|
||||
share/gromacs/html/online/g_potential.html
|
||||
share/gromacs/html/online/itp.html
|
||||
share/gromacs/html/online/trjconv.html
|
||||
share/gromacs/html/online/g_bundle.html
|
||||
share/gromacs/html/online/g_rama.html
|
||||
share/gromacs/html/online/log.html
|
||||
share/gromacs/html/online/trjorder.html
|
||||
share/gromacs/html/online/g_chi.html
|
||||
share/gromacs/html/online/g_rdf.html
|
||||
share/gromacs/html/online/m2p.html
|
||||
share/gromacs/html/online/trr.html
|
||||
share/gromacs/html/online/g_cluster.html
|
||||
share/gromacs/html/online/g_rms.html
|
||||
share/gromacs/html/online/make_ndx.html
|
||||
share/gromacs/html/online/wheel.html
|
||||
share/gromacs/html/online/g_confrms.html
|
||||
share/gromacs/html/online/g_rmsdist.html
|
||||
share/gromacs/html/online/map.html
|
||||
share/gromacs/html/online/x2top.html
|
||||
share/gromacs/html/online/g_covar.html
|
||||
share/gromacs/html/online/g_rmsf.html
|
||||
share/gromacs/html/online/mdp.html
|
||||
share/gromacs/html/online/xpm.html
|
||||
share/gromacs/html/online/g_density.html
|
||||
share/gromacs/html/online/g_rotacf.html
|
||||
share/gromacs/html/online/mdp_opt.html
|
||||
share/gromacs/html/online/xpm2ps.html
|
||||
share/gromacs/html/online/g_dielectric.html
|
||||
share/gromacs/html/online/g_saltbr.html
|
||||
share/gromacs/html/online/mdrun.html
|
||||
share/gromacs/html/online/xrama.html
|
||||
share/gromacs/html/online/g_dih.html
|
||||
share/gromacs/html/online/g_sas.html
|
||||
share/gromacs/html/online/mk_angndx.html
|
||||
share/gromacs/html/online/xtc.html
|
||||
share/gromacs/html/online/g_dipoles.html
|
||||
share/gromacs/html/online/g_sgangle.html
|
||||
share/gromacs/html/online/mtx.html
|
||||
share/gromacs/html/online/xvg.html
|
||||
share/gromacs/html/online/style.css
|
||||
share/gromacs/html/online/water.html
|
||||
share/gromacs/html/online/gmxdemo.html
|
||||
share/gromacs/html/online/speptide.html
|
||||
share/gromacs/html/online/yourown.html
|
||||
share/gromacs/html/online/methanol.html
|
||||
share/gromacs/html/online/mixed.html
|
||||
share/gromacs/html/online/protunf.html
|
||||
include/gromacs/3dview.h
|
||||
include/gromacs/do_md.h
|
||||
include/gromacs/invblock.h
|
||||
include/gromacs/nrjac.h
|
||||
include/gromacs/tpxio.h
|
||||
include/gromacs/assert.h
|
||||
include/gromacs/dihre.h
|
||||
include/gromacs/nrnb.h
|
||||
include/gromacs/sheader.h
|
||||
include/gromacs/transfer.h
|
||||
include/gromacs/atomprop.h
|
||||
include/gromacs/dummies.h
|
||||
include/gromacs/ns.h
|
||||
include/gromacs/shift.h
|
||||
include/gromacs/trnio.h
|
||||
include/gromacs/axp_asm.h
|
||||
include/gromacs/ebin.h
|
||||
include/gromacs/macros.h
|
||||
include/gromacs/nsb.h
|
||||
include/gromacs/shift_util.h
|
||||
include/gromacs/txtdump.h
|
||||
include/gromacs/edsam.h
|
||||
include/gromacs/magic.h
|
||||
include/gromacs/nsgrid.h
|
||||
include/gromacs/typedefs.h
|
||||
include/gromacs/block_tx.h
|
||||
include/gromacs/enxio.h
|
||||
include/gromacs/main.h
|
||||
include/gromacs/pbc.h
|
||||
include/gromacs/smalloc.h
|
||||
include/gromacs/update.h
|
||||
include/gromacs/bondf.h
|
||||
include/gromacs/ewald.h
|
||||
include/gromacs/maths.h
|
||||
include/gromacs/pdbio.h
|
||||
include/gromacs/sortwater.h
|
||||
include/gromacs/utils.h
|
||||
include/gromacs/ewald_util.h
|
||||
include/gromacs/matio.h
|
||||
include/gromacs/pdebug.h
|
||||
include/gromacs/split.h
|
||||
include/gromacs/vcm.h
|
||||
include/gromacs/calcgrid.h
|
||||
include/gromacs/fatal.h
|
||||
include/gromacs/mdatoms.h
|
||||
include/gromacs/physics.h
|
||||
include/gromacs/vec.h
|
||||
include/gromacs/calch.h
|
||||
include/gromacs/ffscanf.h
|
||||
include/gromacs/mdebin.h
|
||||
include/gromacs/pme.h
|
||||
include/gromacs/statusio.h
|
||||
include/gromacs/viewit.h
|
||||
include/gromacs/calcmu.h
|
||||
include/gromacs/fftgrid.h
|
||||
include/gromacs/mdrun.h
|
||||
include/gromacs/pppm.h
|
||||
include/gromacs/statutil.h
|
||||
include/gromacs/callf77.h
|
||||
include/gromacs/fftw_wrapper.h
|
||||
include/gromacs/gmx_ana.h
|
||||
include/gromacs/princ.h
|
||||
include/gromacs/wgms.h
|
||||
include/gromacs/gmx_system_xdr.h
|
||||
include/gromacs/filenm.h
|
||||
include/gromacs/pull.h
|
||||
include/gromacs/rdgroup.h
|
||||
include/gromacs/strdb.h
|
||||
include/gromacs/wman.h
|
||||
include/gromacs/force.h
|
||||
include/gromacs/string2.h
|
||||
include/gromacs/writeps.h
|
||||
include/gromacs/gmxcomplex.h
|
||||
include/gromacs/futil.h
|
||||
include/gromacs/metacode.h
|
||||
include/gromacs/random.h
|
||||
include/gromacs/struc2.h
|
||||
include/gromacs/x86_3dnow.h
|
||||
include/gromacs/gbutil.h
|
||||
include/gromacs/gmx_random.h
|
||||
include/gromacs/rbin.h
|
||||
include/gromacs/detectcpu.h
|
||||
include/gromacs/tgroup.h
|
||||
include/gromacs/mshift.h
|
||||
include/gromacs/symtab.h
|
||||
include/gromacs/x86_sse.h
|
||||
include/gromacs/confio.h
|
||||
include/gromacs/gmxfio.h
|
||||
include/gromacs/xdrf.h
|
||||
include/gromacs/constr.h
|
||||
include/gromacs/grompp.h
|
||||
include/gromacs/names.h
|
||||
include/gromacs/readcomp.h
|
||||
include/gromacs/xtcio.h
|
||||
include/gromacs/copyrite.h
|
||||
include/gromacs/gstat.h
|
||||
include/gromacs/network.h
|
||||
include/gromacs/readinp.h
|
||||
include/gromacs/sysstuff.h
|
||||
include/gromacs/xvgr.h
|
||||
include/gromacs/index.h
|
||||
include/gromacs/mvdata.h
|
||||
include/gromacs/disre.h
|
||||
include/gromacs/orires.h
|
||||
include/gromacs/x86_sse2.h
|
||||
include/gromacs/init.h
|
||||
include/gromacs/nr.h
|
||||
include/gromacs/reorder.h
|
||||
include/gromacs/tags.h
|
||||
include/gromacs/do_fit.h
|
||||
include/gromacs/nrama.h
|
||||
include/gromacs/rmpbc.h
|
||||
include/gromacs/ppc_altivec.h
|
||||
include/gromacs/types/atoms.h
|
||||
include/gromacs/types/edsams.h
|
||||
include/gromacs/types/forcerec.h
|
||||
include/gromacs/types/ifunc.h
|
||||
include/gromacs/types/mdatom.h
|
||||
include/gromacs/types/nsborder.h
|
||||
include/gromacs/types/simple.h
|
||||
include/gromacs/types/block.h
|
||||
include/gromacs/types/energy.h
|
||||
include/gromacs/types/graph.h
|
||||
include/gromacs/types/inputrec.h
|
||||
include/gromacs/types/nblist.h
|
||||
include/gromacs/types/nsgrid.h
|
||||
include/gromacs/types/symtab.h
|
||||
include/gromacs/types/commrec.h
|
||||
include/gromacs/types/enums.h
|
||||
include/gromacs/types/group.h
|
||||
include/gromacs/types/ishift.h
|
||||
include/gromacs/types/nbslist.h
|
||||
include/gromacs/types/parm.h
|
||||
include/gromacs/types/topology.h
|
||||
include/gromacs/types/fcdata.h
|
||||
include/gromacs/types/filenm.h
|
||||
include/gromacs/types/idef.h
|
||||
include/gromacs/types/matrix.h
|
||||
include/gromacs/types/nrnb.h
|
||||
include/gromacs/types/trx.h
|
||||
include/gromacs/types/state.h
|
||||
@dirrm share/gromacs/tutor/water
|
||||
@dirrm share/gromacs/tutor/speptide
|
||||
@dirrm share/gromacs/tutor/nmr2
|
||||
@dirrm share/gromacs/tutor/nmr1
|
||||
@dirrm share/gromacs/tutor/mixed
|
||||
@dirrm share/gromacs/tutor/methanol
|
||||
@dirrm share/gromacs/tutor/gmxdemo
|
||||
@dirrm share/gromacs/tutor
|
||||
@dirrm share/gromacs/top
|
||||
@dirrm share/gromacs/template
|
||||
@dirrm share/gromacs/html/online
|
||||
@dirrm share/gromacs/html/images
|
||||
@dirrm share/gromacs/html
|
||||
@dirrm share/gromacs
|
||||
@dirrm include/gromacs/types
|
||||
@dirrm include/gromacs
|
||||
Loading…
Reference in New Issue
Block a user