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Code Issues Releases Activity

- Update to 4.5.3

Browse Source 
PR:		ports/151888
Submitted by:	Florian Smeets <flo@smeets.im> (maintainer)
This commit is contained in:
Pav Lucistnik 2010-11-18 15:33:39 +00:00
parent 2111b26414
commit e970143887
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=264775
7 changed files with 610 additions and 146 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

38
science/gromacs/Makefile
View File

@ -6,8 +6,7 @@
#
PORTNAME= gromacs
PORTVERSION= 4.0.7
PORTREVISION= 1
PORTVERSION= 4.5.3
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
@ -33,6 +32,14 @@ OPTIONS= FFTW3 "Use FFT routines from math/fftw3" on \
.include <bsd.port.pre.mk>
.if ${ARCH} == i386
CONFIGURE_ARGS+= --disable-ia32-sse
.endif
.if ${OSVERSION} < 700000
CONFIGURE_ARGS+= --disable-ia32-sse --disable-x86-64-sse
.endif
.if !defined(WITHOUT_FFTW3) && defined(WITH_FFTW2)
IGNORE= cannot build with FFTW3 and FFTW2. Run 'make config' again and choose only one of them
.endif
@ -100,13 +107,14 @@ PLIST_SUB+= SUFFIX_MPI="_mpi" MPI=""
PLIST_SUB+= SUFFIX_MPI="" MPI="@comment "
.endif
MAN1= anadock.1 \
do_dssp.1 \
MAN1= do_dssp.1 \
editconf.1 \
eneconv.1 \
g_anadock.1 \
g_anaeig.1 \
g_analyze.1 \
g_angle.1 \
g_bar.1 \
g_bond.1 \
g_bundle.1 \
g_chi.1 \
@ -131,9 +139,9 @@ MAN1= anadock.1 \
g_hbond.1 \
g_helix.1 \
g_helixorient.1 \
g_kinetics.1 \
g_lie.1 \
g_mdmat.1 \
g_membed.1 \
g_mindist.1 \
g_morph.1 \
g_msd.1 \
@ -144,26 +152,32 @@ MAN1= anadock.1 \
g_polystat.1 \
g_potential.1 \
g_principal.1 \
g_protonate.1 \
g_rama.1 \
g_rdf.1 \
g_rms.1 \
g_rmsdist.1 \
g_rmsf.1 \
g_rotacf.1 \
g_rotmat.1 \
g_saltbr.1 \
g_sas.1 \
g_sdf.1 \
g_select.1 \
g_sgangle.1 \
g_sham.1 \
g_sigeps.1 \
g_sorient.1 \
g_spatial.1 \
g_spol.1 \
g_tcaf.1 \
g_traj.1 \
g_tune_pme.1 \
g_vanhove.1 \
g_velacc.1 \
g_wham.1 \
gen_table.1 \
g_wheel.1 \
g_x2top.1 \
g_xrama.1 \
genbox.1 \
genconf.1 \
genion.1 \
@ -171,22 +185,18 @@ MAN1= anadock.1 \
gmxcheck.1 \
gmxdump.1 \
grompp.1 \
highway.1 \
make_edi.1 \
make_ndx.1 \
mdrun.1 \
mk_angndx.1 \
ngmx.1 \
pdb2gmx.1 \
protonate.1 \
sigeps.1 \
tpbconv.1 \
trjcat.1 \
trjconv.1 \
trjorder.1 \
wheel.1 \
x2top.1 \
xpm2ps.1 \
xrama.1
xpm2ps.1
MAN7= gromacs.7
.include <bsd.port.post.mk>

5
science/gromacs/distinfo
View File

@ -1,3 +1,2 @@
MD5 (gromacs-4.0.7.tar.gz) = 51369bd553e6bba4085a58bcf23d337d
SHA256 (gromacs-4.0.7.tar.gz) = 048f8ece2829f01d99f7e04e1d6e8f88d3a32273192274f2e9fcf71f41f212c1
SIZE (gromacs-4.0.7.tar.gz) = 8404518
SHA256 (gromacs-4.5.3.tar.gz) = d298b81b172c2ab36b8fab8f1d3091dc48e283f35a1574bf7f9f0df382074e06
SIZE (gromacs-4.5.3.tar.gz) = 10338471

11
science/gromacs/files/patch-src__gmxlib__Makefile.in Normal file
View File

@ -0,0 +1,11 @@
--- ./src/gmxlib/Makefile.in.orig 2010-08-23 15:53:16.000000000 +0200
+++ ./src/gmxlib/Makefile.in 2010-08-23 15:53:32.000000000 +0200
@@ -365,7 +365,7 @@
gmx_system_xdr.c md5.c vmdio.c vmddlopen.c sighandler.c oenv.c \
gmxfio_rw.c gmxfio_asc.c gmxfio_bin.c gmxfio_xdr.c \
$(am__append_1)
-pkgconfigdir = ${libdir}/pkgconfig
+pkgconfigdir = ${PREFIX}/libdata/pkgconfig
pkgconfig_DATA = libgmx@LIBSUFFIX@.pc
# clean all libtool libraries, since the target names might have changed

11
science/gromacs/files/patch-src__kernel__Makefile.in Normal file
View File

@ -0,0 +1,11 @@
--- ./src/kernel/Makefile.in.orig 2010-08-23 15:52:04.000000000 +0200
+++ ./src/kernel/Makefile.in 2010-08-23 15:53:01.000000000 +0200
@@ -322,7 +322,7 @@
top_srcdir = @top_srcdir@
AM_CPPFLAGS = -I$(top_srcdir)/include -DGMXLIBDIR=\"$(datadir)/top\"
lib_LTLIBRARIES = libgmxpreprocess@LIBSUFFIX@.la
-pkgconfigdir = ${libdir}/pkgconfig
+pkgconfigdir = ${PREFIX}/libdata/pkgconfig
pkgconfig_DATA = libgmxpreprocess@LIBSUFFIX@.pc
EXTRA_DIST = libgmxpreprocess.pc.cmakein
LDADD = $(lib_LTLIBRARIES) ../mdlib/libmd@LIBSUFFIX@.la ../gmxlib/libgmx@LIBSUFFIX@.la

11
science/gromacs/files/patch-src__mdlib__Makefile.in Normal file
View File

@ -0,0 +1,11 @@
--- ./src/mdlib/Makefile.in.orig 2010-08-23 15:53:46.000000000 +0200
+++ ./src/mdlib/Makefile.in 2010-08-23 15:53:58.000000000 +0200
@@ -262,7 +262,7 @@
libmd@LIBSUFFIX@_la_DEPENDENCIES = ../gmxlib/libgmx@LIBSUFFIX@.la
libmd@LIBSUFFIX@_la_LDFLAGS = -no-undefined -version-info @SHARED_VERSION_INFO@ $(FFT_LIBS) $(XML_LIBS) $(PTHREAD_LIBS)
lib_LTLIBRARIES = libmd@LIBSUFFIX@.la
-pkgconfigdir = ${libdir}/pkgconfig
+pkgconfigdir = ${PREFIX}/libdata/pkgconfig
pkgconfig_DATA = libmd@LIBSUFFIX@.pc
EXTRA_DIST = libmd.pc.cmakein
libmd@LIBSUFFIX@_la_SOURCES = \

11
science/gromacs/files/patch-src__tools__Makefile.in Normal file
View File

@ -0,0 +1,11 @@
--- ./src/tools/Makefile.in.orig 2010-08-23 15:51:50.000000000 +0200
+++ ./src/tools/Makefile.in 2010-08-23 15:51:16.000000000 +0200
@@ -726,7 +726,7 @@
top_srcdir = @top_srcdir@
AM_CPPFLAGS = -I$(top_srcdir)/include -DGMXLIBDIR=\"$(datadir)/top\"
lib_LTLIBRARIES = libgmxana@LIBSUFFIX@.la
-pkgconfigdir = ${libdir}/pkgconfig
+pkgconfigdir = ${PREFIX}/libdata/pkgconfig
pkgconfig_DATA = libgmxana@LIBSUFFIX@.pc
EXTRA_DIST = libgmxana.pc.cmakein
libgmxana@LIBSUFFIX@_la_LIBADD = ../gmxlib/libgmx@LIBSUFFIX@.la ../mdlib/libmd@LIBSUFFIX@.la

669
science/gromacs/pkg-plist
View File

@ -2,7 +2,6 @@ bin/GMXRC
bin/GMXRC.bash
bin/GMXRC.csh
bin/GMXRC.zsh
bin/anadock
bin/completion.bash
bin/completion.csh
bin/completion.zsh
@ -10,9 +9,11 @@ bin/demux.pl
bin/do_dssp
bin/editconf
bin/eneconv
bin/g_anadock
bin/g_anaeig
bin/g_analyze
bin/g_angle
bin/g_bar
bin/g_bond
bin/g_bundle
bin/g_chi
@ -39,7 +40,9 @@ bin/g_helix
bin/g_helixorient
bin/g_kinetics
bin/g_lie
bin/g_luck
bin/g_mdmat
bin/g_membed
bin/g_mindist
bin/g_morph
bin/g_msd
@ -47,28 +50,36 @@ bin/g_nmeig
bin/g_nmens
bin/g_nmtraj
bin/g_order
bin/g_pme_error
bin/g_polystat
bin/g_potential
bin/g_principal
bin/g_protonate
bin/g_rama
bin/g_rdf
bin/g_rms
bin/g_rmsdist
bin/g_rmsf
bin/g_rotacf
bin/g_rotmat
bin/g_saltbr
bin/g_sas
bin/g_sdf
bin/g_select
bin/g_sgangle
bin/g_sham
bin/g_sigeps
bin/g_sorient
bin/g_spatial
bin/g_spol
bin/g_tcaf
bin/g_traj
bin/g_tune_pme
bin/g_vanhove
bin/g_velacc
bin/g_wham
bin/g_wheel
bin/g_x2top
%%X11%%bin/g_xrama
bin/genbox
bin/genconf
bin/genion
@ -76,25 +87,18 @@ bin/genrestr
bin/gmxcheck
bin/gmxdump
bin/grompp
%%X11%%bin/highway
bin/luck
bin/make_edi
bin/make_ndx
bin/mdrun
bin/mk_angndx
%%X11%%bin/ngmx
bin/pdb2gmx
bin/protonate
bin/sigeps
bin/tpbconv
bin/trjcat
bin/trjconv
bin/trjorder
bin/wheel
bin/x2top
bin/xplor2gmx.pl
bin/xpm2ps
%%X11%%bin/xrama
include/gromacs/3dview.h
include/gromacs/assert.h
include/gromacs/atomprop.h
@ -102,12 +106,15 @@ include/gromacs/bondf.h
include/gromacs/calcgrid.h
include/gromacs/calch.h
include/gromacs/calcmu.h
include/gromacs/centerofmass.h
include/gromacs/chargegroup.h
include/gromacs/checkpoint.h
include/gromacs/confio.h
include/gromacs/constr.h
include/gromacs/copyrite.h
include/gromacs/coulomb.h
include/gromacs/dihre.h
include/gromacs/displacement.h
include/gromacs/disre.h
include/gromacs/do_fit.h
include/gromacs/domdec.h
@ -116,45 +123,60 @@ include/gromacs/ebin.h
include/gromacs/edsam.h
include/gromacs/enxio.h
include/gromacs/ffscanf.h
include/gromacs/fftgrid.h
include/gromacs/filenm.h
include/gromacs/force.h
include/gromacs/futil.h
include/gromacs/gbutil.h
include/gromacs/gen_ad.h
include/gromacs/genborn.h
include/gromacs/gmx_ana.h
include/gromacs/gmx_arpack.h
include/gromacs/gmx_blas.h
include/gromacs/gmx_cyclecounter.h
include/gromacs/gmx_fatal.h
include/gromacs/gmx_fft.h
include/gromacs/gmx_ga2la.h
include/gromacs/gmx_lapack.h
include/gromacs/gmx_matrix.h
include/gromacs/gmx_parallel_3dfft.h
include/gromacs/gmx_random.h
include/gromacs/gmx_sort.h
include/gromacs/gmx_sse2_double.h
include/gromacs/gmx_sse2_single.h
include/gromacs/gmx_statistics.h
include/gromacs/gmx_system_xdr.h
include/gromacs/gmx_thread.h
include/gromacs/gmx_wallcycle.h
include/gromacs/gmxcomplex.h
include/gromacs/gmxcpp.h
include/gromacs/gmxfio.h
include/gromacs/gpp_atomtype.h
include/gromacs/gpp_nextnb.h
include/gromacs/grompp.h
include/gromacs/gstat.h
include/gromacs/hackblock.h
include/gromacs/histogram.h
include/gromacs/index.h
include/gromacs/indexutil.h
include/gromacs/inputrec.h
include/gromacs/invblock.h
include/gromacs/macros.h
include/gromacs/magic.h
include/gromacs/main.h
include/gromacs/mainpage.h
include/gromacs/maths.h
include/gromacs/matio.h
include/gromacs/md5.h
include/gromacs/mdatoms.h
include/gromacs/mdebin.h
include/gromacs/mdrun.h
include/gromacs/molfile_plugin.h
include/gromacs/mpelogging.h
include/gromacs/mshift.h
include/gromacs/mtop_util.h
include/gromacs/mtxio.h
include/gromacs/mvdata.h
include/gromacs/names.h
include/gromacs/nbsearch.h
include/gromacs/network.h
include/gromacs/nonbonded.h
include/gromacs/nrama.h
@ -162,14 +184,17 @@ include/gromacs/nrjac.h
include/gromacs/nrnb.h
include/gromacs/ns.h
include/gromacs/nsgrid.h
include/gromacs/oenv.h
include/gromacs/orires.h
include/gromacs/partdec.h
include/gromacs/pbc.h
include/gromacs/pdb2top.h
include/gromacs/pdbio.h
include/gromacs/pdebug.h
include/gromacs/perf_est.h
include/gromacs/physics.h
include/gromacs/pme.h
include/gromacs/poscalc.h
include/gromacs/position.h
include/gromacs/pppm.h
include/gromacs/princ.h
include/gromacs/pull.h
@ -177,29 +202,54 @@ include/gromacs/qmmm.h
include/gromacs/random.h
include/gromacs/rbin.h
include/gromacs/rdgroup.h
include/gromacs/readcomp.h
include/gromacs/readinp.h
include/gromacs/reorder.h
include/gromacs/resall.h
include/gromacs/rmpbc.h
include/gromacs/selection.h
include/gromacs/selmethod.h
include/gromacs/selparam.h
include/gromacs/selvalue.h
include/gromacs/sfactor.h
include/gromacs/shellfc.h
include/gromacs/shift.h
include/gromacs/sighandler.h
include/gromacs/smalloc.h
include/gromacs/sortwater.h
include/gromacs/sparsematrix.h
include/gromacs/split.h
include/gromacs/splitter.h
include/gromacs/statusio.h
include/gromacs/statutil.h
include/gromacs/strdb.h
include/gromacs/string2.h
include/gromacs/struc2.h
include/gromacs/symtab.h
include/gromacs/sysstuff.h
include/gromacs/tags.h
include/gromacs/tgroup.h
include/gromacs/thread_mpi.h
include/gromacs/thread_mpi/atomic.h
include/gromacs/thread_mpi/atomic/cycles.h
include/gromacs/thread_mpi/atomic/gcc.h
include/gromacs/thread_mpi/atomic/gcc_ia64.h
include/gromacs/thread_mpi/atomic/gcc_intrinsics.h
include/gromacs/thread_mpi/atomic/gcc_ppc.h
include/gromacs/thread_mpi/atomic/gcc_spinlock.h
include/gromacs/thread_mpi/atomic/gcc_x86.h
include/gromacs/thread_mpi/atomic/msvc.h
include/gromacs/thread_mpi/atomic/xlc_ppc.h
include/gromacs/thread_mpi/barrier.h
include/gromacs/thread_mpi/collective.h
include/gromacs/thread_mpi/event.h
include/gromacs/thread_mpi/hwinfo.h
include/gromacs/thread_mpi/list.h
include/gromacs/thread_mpi/lock.h
include/gromacs/thread_mpi/mpi_bindings.h
include/gromacs/thread_mpi/threads.h
include/gromacs/thread_mpi/tmpi.h
include/gromacs/thread_mpi/wait.h
include/gromacs/tmpi.h
include/gromacs/topsort.h
include/gromacs/toputil.h
include/gromacs/tpxio.h
include/gromacs/transfer.h
include/gromacs/trajana.h
include/gromacs/trnio.h
include/gromacs/txtdump.h
include/gromacs/typedefs.h
@ -212,6 +262,7 @@ include/gromacs/types/enums.h
include/gromacs/types/fcdata.h
include/gromacs/types/filenm.h
include/gromacs/types/forcerec.h
include/gromacs/types/genborn.h
include/gromacs/types/graph.h
include/gromacs/types/group.h
include/gromacs/types/idef.h
@ -221,10 +272,10 @@ include/gromacs/types/ishift.h
include/gromacs/types/matrix.h
include/gromacs/types/mdatom.h
include/gromacs/types/nblist.h
include/gromacs/types/nbslist.h
include/gromacs/types/nrnb.h
include/gromacs/types/ns.h
include/gromacs/types/nsgrid.h
include/gromacs/types/oenv.h
include/gromacs/types/pbc.h
include/gromacs/types/qmmmrec.h
include/gromacs/types/shellfc.h
@ -234,11 +285,14 @@ include/gromacs/types/symtab.h
include/gromacs/types/topology.h
include/gromacs/types/trx.h
include/gromacs/update.h
include/gromacs/utils.h
include/gromacs/vcm.h
include/gromacs/vec.h
include/gromacs/viewit.h
include/gromacs/vmddlopen.h
include/gromacs/vmdio.h
include/gromacs/vmdplugin.h
include/gromacs/vsite.h
include/gromacs/warninp.h
include/gromacs/wgms.h
include/gromacs/wman.h
include/gromacs/writeps.h
@ -248,17 +302,23 @@ include/gromacs/xvgr.h
lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.a
lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.la
lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
%%MPI%%lib/libgmxana%%SUFFIX_D%%.a
%%MPI%%lib/libgmxana%%SUFFIX_D%%.so
lib/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6
lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.a
lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.la
lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
lib/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6
lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.a
lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.la
lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6
lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.a
lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.la
lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so
lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.6
libdata/pkgconfig/libgmx%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libgmxana%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libgmxpreprocess%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
libdata/pkgconfig/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.pc
%%DATADIR%%/html/gmxfaq.html
%%DATADIR%%/html/images/1ctf-0.2.jpg
%%DATADIR%%/html/images/1ctf-0.5.jpg
@ -415,142 +475,477 @@ lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
%%DATADIR%%/html/online/xvg.html
%%DATADIR%%/html/online/yourown.html
%%DATADIR%%/template/Makefile.%%BUILD%%%%SUFFIX_DOUBLE%%
%%DATADIR%%/template/Makefile.pkg
%%DATADIR%%/template/README
%%DATADIR%%/template/template.c
%%DATADIR%%/top/1mlg.itp
%%DATADIR%%/top/2mlg.itp
%%DATADIR%%/top/FF.dat
%%DATADIR%%/top/aminoacids.dat
%%DATADIR%%/top/amber03.ff/aminoacids.arn
%%DATADIR%%/top/amber03.ff/aminoacids.c.tdb
%%DATADIR%%/top/amber03.ff/aminoacids.hdb
%%DATADIR%%/top/amber03.ff/aminoacids.n.tdb
%%DATADIR%%/top/amber03.ff/aminoacids.r2b
%%DATADIR%%/top/amber03.ff/aminoacids.rtp
%%DATADIR%%/top/amber03.ff/aminoacids.vsd
%%DATADIR%%/top/amber03.ff/atomtypes.atp
%%DATADIR%%/top/amber03.ff/dna.arn
%%DATADIR%%/top/amber03.ff/dna.hdb
%%DATADIR%%/top/amber03.ff/dna.r2b
%%DATADIR%%/top/amber03.ff/dna.rtp
%%DATADIR%%/top/amber03.ff/ffbonded.itp
%%DATADIR%%/top/amber03.ff/ffnonbonded.itp
%%DATADIR%%/top/amber03.ff/forcefield.doc
%%DATADIR%%/top/amber03.ff/forcefield.itp
%%DATADIR%%/top/amber03.ff/gbsa.itp
%%DATADIR%%/top/amber03.ff/ions.itp
%%DATADIR%%/top/amber03.ff/rna.arn
%%DATADIR%%/top/amber03.ff/rna.hdb
%%DATADIR%%/top/amber03.ff/rna.r2b
%%DATADIR%%/top/amber03.ff/rna.rtp
%%DATADIR%%/top/amber03.ff/spc.itp
%%DATADIR%%/top/amber03.ff/spce.itp
%%DATADIR%%/top/amber03.ff/tip3p.itp
%%DATADIR%%/top/amber03.ff/tip4p.itp
%%DATADIR%%/top/amber03.ff/tip4pew.itp
%%DATADIR%%/top/amber03.ff/tip5p.itp
%%DATADIR%%/top/amber03.ff/urea.itp
%%DATADIR%%/top/amber03.ff/watermodels.dat
%%DATADIR%%/top/amber94.ff/aminoacids.arn
%%DATADIR%%/top/amber94.ff/aminoacids.c.tdb
%%DATADIR%%/top/amber94.ff/aminoacids.hdb
%%DATADIR%%/top/amber94.ff/aminoacids.n.tdb
%%DATADIR%%/top/amber94.ff/aminoacids.r2b
%%DATADIR%%/top/amber94.ff/aminoacids.rtp
%%DATADIR%%/top/amber94.ff/aminoacids.vsd
%%DATADIR%%/top/amber94.ff/atomtypes.atp
%%DATADIR%%/top/amber94.ff/dna.arn
%%DATADIR%%/top/amber94.ff/dna.hdb
%%DATADIR%%/top/amber94.ff/dna.r2b
%%DATADIR%%/top/amber94.ff/dna.rtp
%%DATADIR%%/top/amber94.ff/ffbonded.itp
%%DATADIR%%/top/amber94.ff/ffnonbonded.itp
%%DATADIR%%/top/amber94.ff/forcefield.doc
%%DATADIR%%/top/amber94.ff/forcefield.itp
%%DATADIR%%/top/amber94.ff/gbsa.itp
%%DATADIR%%/top/amber94.ff/ions.itp
%%DATADIR%%/top/amber94.ff/rna.arn
%%DATADIR%%/top/amber94.ff/rna.hdb
%%DATADIR%%/top/amber94.ff/rna.r2b
%%DATADIR%%/top/amber94.ff/rna.rtp
%%DATADIR%%/top/amber94.ff/spc.itp
%%DATADIR%%/top/amber94.ff/spce.itp
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%%DATADIR%%/top/gromos43a1.ff/spce.itp
%%DATADIR%%/top/gromos43a1.ff/tip3p.itp
%%DATADIR%%/top/gromos43a1.ff/tip4p.itp
%%DATADIR%%/top/gromos43a1.ff/watermodels.dat
%%DATADIR%%/top/gromos43a2.ff/aminoacids.c.tdb
%%DATADIR%%/top/gromos43a2.ff/aminoacids.hdb
%%DATADIR%%/top/gromos43a2.ff/aminoacids.n.tdb
%%DATADIR%%/top/gromos43a2.ff/aminoacids.r2b
%%DATADIR%%/top/gromos43a2.ff/aminoacids.rtp
%%DATADIR%%/top/gromos43a2.ff/aminoacids.vsd
%%DATADIR%%/top/gromos43a2.ff/atomtypes.atp
%%DATADIR%%/top/gromos43a2.ff/ff_dum.itp
%%DATADIR%%/top/gromos43a2.ff/ffbonded.itp
%%DATADIR%%/top/gromos43a2.ff/ffnonbonded.itp
%%DATADIR%%/top/gromos43a2.ff/forcefield.doc
%%DATADIR%%/top/gromos43a2.ff/forcefield.itp
%%DATADIR%%/top/gromos43a2.ff/ions.itp
%%DATADIR%%/top/gromos43a2.ff/spc.itp
%%DATADIR%%/top/gromos43a2.ff/spce.itp
%%DATADIR%%/top/gromos43a2.ff/tip3p.itp
%%DATADIR%%/top/gromos43a2.ff/tip4p.itp
%%DATADIR%%/top/gromos43a2.ff/watermodels.dat
%%DATADIR%%/top/gromos45a3.ff/aminoacids.c.tdb
%%DATADIR%%/top/gromos45a3.ff/aminoacids.hdb
%%DATADIR%%/top/gromos45a3.ff/aminoacids.n.tdb
%%DATADIR%%/top/gromos45a3.ff/aminoacids.r2b
%%DATADIR%%/top/gromos45a3.ff/aminoacids.rtp
%%DATADIR%%/top/gromos45a3.ff/aminoacids.vsd
%%DATADIR%%/top/gromos45a3.ff/atomtypes.atp
%%DATADIR%%/top/gromos45a3.ff/ff_dum.itp
%%DATADIR%%/top/gromos45a3.ff/ffbonded.itp
%%DATADIR%%/top/gromos45a3.ff/ffnonbonded.itp
%%DATADIR%%/top/gromos45a3.ff/forcefield.doc
%%DATADIR%%/top/gromos45a3.ff/forcefield.itp
%%DATADIR%%/top/gromos45a3.ff/ions.itp
%%DATADIR%%/top/gromos45a3.ff/spc.itp
%%DATADIR%%/top/gromos45a3.ff/spce.itp
%%DATADIR%%/top/gromos45a3.ff/tip3p.itp
%%DATADIR%%/top/gromos45a3.ff/tip4p.itp
%%DATADIR%%/top/gromos45a3.ff/watermodels.dat
%%DATADIR%%/top/gromos53a5.ff/aminoacids.c.tdb
%%DATADIR%%/top/gromos53a5.ff/aminoacids.hdb
%%DATADIR%%/top/gromos53a5.ff/aminoacids.n.tdb
%%DATADIR%%/top/gromos53a5.ff/aminoacids.r2b
%%DATADIR%%/top/gromos53a5.ff/aminoacids.rtp
%%DATADIR%%/top/gromos53a5.ff/aminoacids.vsd
%%DATADIR%%/top/gromos53a5.ff/atomname2type.n2t
%%DATADIR%%/top/gromos53a5.ff/atomtypes.atp
%%DATADIR%%/top/gromos53a5.ff/ff_dum.itp
%%DATADIR%%/top/gromos53a5.ff/ffbonded.itp
%%DATADIR%%/top/gromos53a5.ff/ffnonbonded.itp
%%DATADIR%%/top/gromos53a5.ff/forcefield.doc
%%DATADIR%%/top/gromos53a5.ff/forcefield.itp
%%DATADIR%%/top/gromos53a5.ff/ions.itp
%%DATADIR%%/top/gromos53a5.ff/spc.itp
%%DATADIR%%/top/gromos53a5.ff/spce.itp
%%DATADIR%%/top/gromos53a5.ff/tip3p.itp
%%DATADIR%%/top/gromos53a5.ff/tip4p.itp
%%DATADIR%%/top/gromos53a5.ff/watermodels.dat
%%DATADIR%%/top/gromos53a6.ff/aminoacids.c.tdb
%%DATADIR%%/top/gromos53a6.ff/aminoacids.hdb
%%DATADIR%%/top/gromos53a6.ff/aminoacids.n.tdb
%%DATADIR%%/top/gromos53a6.ff/aminoacids.r2b
%%DATADIR%%/top/gromos53a6.ff/aminoacids.rtp
%%DATADIR%%/top/gromos53a6.ff/aminoacids.vsd
%%DATADIR%%/top/gromos53a6.ff/atomtypes.atp
%%DATADIR%%/top/gromos53a6.ff/ff_dum.itp
%%DATADIR%%/top/gromos53a6.ff/ffbonded.itp
%%DATADIR%%/top/gromos53a6.ff/ffnonbonded.itp
%%DATADIR%%/top/gromos53a6.ff/forcefield.doc
%%DATADIR%%/top/gromos53a6.ff/forcefield.itp
%%DATADIR%%/top/gromos53a6.ff/ions.itp
%%DATADIR%%/top/gromos53a6.ff/spc.itp
%%DATADIR%%/top/gromos53a6.ff/spce.itp
%%DATADIR%%/top/gromos53a6.ff/tip3p.itp
%%DATADIR%%/top/gromos53a6.ff/tip4p.itp
%%DATADIR%%/top/gromos53a6.ff/watermodels.dat
%%DATADIR%%/top/gurgle.dat
%%DATADIR%%/top/h2p4o13.itp
%%DATADIR%%/top/h2p8o25.itp
%%DATADIR%%/top/h2po4.itp
%%DATADIR%%/top/ha-shift.dat
%%DATADIR%%/top/highway.dat
%%DATADIR%%/top/ions.itp
%%DATADIR%%/top/links.dat
%%DATADIR%%/top/methanol.itp
%%DATADIR%%/top/oplsaa.ff/1propanol.itp
%%DATADIR%%/top/oplsaa.ff/aminoacids.c.tdb
%%DATADIR%%/top/oplsaa.ff/aminoacids.hdb
%%DATADIR%%/top/oplsaa.ff/aminoacids.n.tdb
%%DATADIR%%/top/oplsaa.ff/aminoacids.r2b
%%DATADIR%%/top/oplsaa.ff/aminoacids.rtp
%%DATADIR%%/top/oplsaa.ff/aminoacids.vsd
%%DATADIR%%/top/oplsaa.ff/atomname2type.n2t
%%DATADIR%%/top/oplsaa.ff/atomtypes.atp
%%DATADIR%%/top/oplsaa.ff/ethanol.itp
%%DATADIR%%/top/oplsaa.ff/ffbonded.itp
%%DATADIR%%/top/oplsaa.ff/ffnonbonded.itp
%%DATADIR%%/top/oplsaa.ff/forcefield.doc
%%DATADIR%%/top/oplsaa.ff/forcefield.itp
%%DATADIR%%/top/oplsaa.ff/gbsa.itp
%%DATADIR%%/top/oplsaa.ff/ions.itp
%%DATADIR%%/top/oplsaa.ff/methanol.itp
%%DATADIR%%/top/oplsaa.ff/spc.itp
%%DATADIR%%/top/oplsaa.ff/spce.itp
%%DATADIR%%/top/oplsaa.ff/tip3p.itp
%%DATADIR%%/top/oplsaa.ff/tip4p.itp
%%DATADIR%%/top/oplsaa.ff/tip5p.itp
%%DATADIR%%/top/oplsaa.ff/watermodels.dat
%%DATADIR%%/top/phbres.dat
%%DATADIR%%/top/ps.m2p
%%DATADIR%%/top/random.dat
%%DATADIR%%/top/refi_aa.dat
%%DATADIR%%/top/residuetypes.dat
%%DATADIR%%/top/sfactor.dat
%%DATADIR%%/top/spc.itp
%%DATADIR%%/top/spc216.gro
%%DATADIR%%/top/spce.itp
@ -563,14 +958,10 @@ lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
%%DATADIR%%/top/table6-12.xvg
%%DATADIR%%/top/table6-8.xvg
%%DATADIR%%/top/table6-9.xvg
%%DATADIR%%/top/tfe.itp
%%DATADIR%%/top/tip3p.itp
%%DATADIR%%/top/tip4p.gro
%%DATADIR%%/top/tip4p.itp
%%DATADIR%%/top/tip5p.gro
%%DATADIR%%/top/tip5p.itp
%%DATADIR%%/top/urea+h2o.gro
%%DATADIR%%/top/urea.itp
%%DATADIR%%/top/vdwradii.dat
%%DATADIR%%/top/xlateat.dat
%%DATADIR%%/tutor/gmxdemo/cpeptide.pdb
@ -612,6 +1003,24 @@ lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
@dirrm %%DATADIR%%/tutor/methanol
@dirrm %%DATADIR%%/tutor/gmxdemo
@dirrm %%DATADIR%%/tutor
@dirrm %%DATADIR%%/top/oplsaa.ff
@dirrm %%DATADIR%%/top/gromos53a6.ff
@dirrm %%DATADIR%%/top/gromos53a5.ff
@dirrm %%DATADIR%%/top/gromos45a3.ff
@dirrm %%DATADIR%%/top/gromos43a2.ff
@dirrm %%DATADIR%%/top/gromos43a1.ff
@dirrm %%DATADIR%%/top/gmx2.ff
@dirrm %%DATADIR%%/top/gmx.ff
@dirrm %%DATADIR%%/top/encadv.ff
@dirrm %%DATADIR%%/top/encads.ff
@dirrm %%DATADIR%%/top/charmm27.ff
@dirrm %%DATADIR%%/top/amberGS.ff
@dirrm %%DATADIR%%/top/amber99sb.ff
@dirrm %%DATADIR%%/top/amber99sb-ildn.ff
@dirrm %%DATADIR%%/top/amber99.ff
@dirrm %%DATADIR%%/top/amber96.ff
@dirrm %%DATADIR%%/top/amber94.ff
@dirrm %%DATADIR%%/top/amber03.ff
@dirrm %%DATADIR%%/top
@dirrm %%DATADIR%%/template
@dirrm %%DATADIR%%/html/online
@ -619,4 +1028,6 @@ lib/libmd%%SUFFIX_MPI%%%%SUFFIX_D%%.so.5
@dirrm %%DATADIR%%/html
@dirrm %%DATADIR%%
@dirrm include/gromacs/types
@dirrm include/gromacs/thread_mpi/atomic
@dirrm include/gromacs/thread_mpi
@dirrm include/gromacs