Date: Wed, 10 Nov 2010 13:10:12 GMT From: Florian Smeets <flo@smeets.im> To: freebsd-ports-bugs@FreeBSD.org Subject: Re: ports/151888: [MAINTAINER] science/gromacs: update to 4.5.2 Message-ID: <201011101310.oAADACbw072192@freefall.freebsd.org>
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The following reply was made to PR ports/151888; it has been noted by GNATS. From: Florian Smeets <flo@smeets.im> To: bug-followup@FreeBSD.org Cc: Subject: Re: ports/151888: [MAINTAINER] science/gromacs: update to 4.5.2 Date: Wed, 10 Nov 2010 14:09:43 +0100 This is a multi-part message in MIME format. --------------070003000502090903050405 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Here is an updated patch for version 4.5.3 -- Florian Smeets --------------070003000502090903050405 Content-Type: text/plain; x-mac-type="0"; x-mac-creator="0"; name="gromacs-4.5.3.diff" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="gromacs-4.5.3.diff" diff -ruN --exclude=CVS /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/Makefile /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/Makefile --- /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/Makefile 2010-09-27 15:04:14.000000000 +0200 +++ /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/Makefile 2010-11-10 09:52:50.000000000 +0100 @@ -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 @@ .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="@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 @@ 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 @@ 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 @@ 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> diff -ruN --exclude=CVS /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/distinfo /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/distinfo --- /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/distinfo 2009-12-13 01:21:04.000000000 +0100 +++ /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/distinfo 2010-11-10 09:52:50.000000000 +0100 @@ -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 diff -ruN --exclude=CVS /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/pkg-plist /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/pkg-plist --- /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs.orig/pkg-plist 2009-12-13 01:21:04.000000000 +0100 +++ /usr/local/tinderbox/portstrees/FreeBSD/ports/science/gromacs/pkg-plist 2010-11-10 09:52:50.000000000 +0100 @@ -2,7 +2,6 @@ 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/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_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_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/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/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/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/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/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/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/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/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 @@ 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 @@ %%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 +%%DATADIR%%/top/amber94.ff/tip3p.itp +%%DATADIR%%/top/amber94.ff/tip4p.itp +%%DATADIR%%/top/amber94.ff/tip4pew.itp +%%DATADIR%%/top/amber94.ff/tip5p.itp +%%DATADIR%%/top/amber94.ff/urea.itp +%%DATADIR%%/top/amber94.ff/watermodels.dat +%%DATADIR%%/top/amber96.ff/aminoacids.arn +%%DATADIR%%/top/amber96.ff/aminoacids.c.tdb +%%DATADIR%%/top/amber96.ff/aminoacids.hdb +%%DATADIR%%/top/amber96.ff/aminoacids.n.tdb +%%DATADIR%%/top/amber96.ff/aminoacids.r2b +%%DATADIR%%/top/amber96.ff/aminoacids.rtp +%%DATADIR%%/top/amber96.ff/aminoacids.vsd +%%DATADIR%%/top/amber96.ff/atomtypes.atp +%%DATADIR%%/top/amber96.ff/dna.arn +%%DATADIR%%/top/amber96.ff/dna.hdb +%%DATADIR%%/top/amber96.ff/dna.r2b +%%DATADIR%%/top/amber96.ff/dna.rtp +%%DATADIR%%/top/amber96.ff/ffbonded.itp +%%DATADIR%%/top/amber96.ff/ffnonbonded.itp +%%DATADIR%%/top/amber96.ff/forcefield.doc 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+%%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 @@ %%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 @@ @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 @@ @dirrm %%DATADIR%%/html @dirrm %%DATADIR%% @dirrm include/gromacs/types +@dirrm include/gromacs/thread_mpi/atomic +@dirrm include/gromacs/thread_mpi @dirrm include/gromacs --------------070003000502090903050405--
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