Update to GROMACS 4.0.3
This commit is contained in:
Aleksej Saushev
Thomas Klausner
parent
9a7715a491
commit
818fb5f085
3 changed files with 54 additions and 32 deletions
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@ -1,7 +1,7 @@
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# $NetBSD: Makefile,v 1.7 2008/05/30 11:24:37 asau Exp $
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# $NetBSD: Makefile,v 1.8 2009/02/14 17:59:53 asau Exp $
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#
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DISTNAME= gromacs-3.3.3
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DISTNAME= gromacs-4.0.3
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CATEGORIES= biology
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MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
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@ -20,6 +20,8 @@ CONFIGURE_ARGS+= --enable-double --program-suffix=
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#TEST_TARGET= tests # something extra needed?
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CHECK_PORTABILITY_SKIP= configure
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.include "../../math/fftw/buildlink3.mk"
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#.include "../../textproc/libxml2/buildlink3.mk"
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#.include "../../x11/lesstif/buildlink3.mk"
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@ -1,17 +1,16 @@
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@comment $NetBSD: PLIST,v 1.3 2008/05/30 11:24:37 asau Exp $
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@comment $NetBSD: PLIST,v 1.4 2009/02/14 17:59:53 asau Exp $
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bin/GMXRC
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bin/GMXRC.bash
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bin/GMXRC.csh
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bin/GMXRC.zsh
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bin/anadock
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bin/average
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bin/completion.bash
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bin/completion.csh
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bin/completion.zsh
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bin/demux.pl
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bin/do_dssp
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bin/editconf
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bin/eneconv
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bin/ffscan
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bin/g_anaeig
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bin/g_analyze
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bin/g_angle
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@ -22,6 +21,7 @@ bin/g_cluster
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bin/g_clustsize
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bin/g_confrms
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bin/g_covar
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bin/g_current
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bin/g_density
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bin/g_densmap
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bin/g_dielectric
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@ -37,6 +37,7 @@ 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_helixorient
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bin/g_kinetics
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bin/g_lie
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bin/g_mdmat
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@ -47,7 +48,9 @@ bin/g_nmeig
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bin/g_nmens
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bin/g_nmtraj
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bin/g_order
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bin/g_polystat
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bin/g_potential
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bin/g_principal
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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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@ -61,14 +64,16 @@ bin/g_sgangle
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bin/g_sham
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bin/g_sorient
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bin/g_spatial
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bin/g_spol
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bin/g_tcaf
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bin/g_traj
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bin/g_vanhove
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bin/g_velacc
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bin/g_wham
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bin/genbox
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bin/genconf
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bin/genion
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bin/genpr
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bin/genrestr
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bin/gmxcheck
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bin/gmxdump
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bin/grompp
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@ -79,32 +84,35 @@ bin/mdrun
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bin/mk_angndx
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bin/pdb2gmx
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bin/protonate
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bin/sigeps
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bin/tpbconv
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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/x2top
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bin/xplor2gmx.pl
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bin/xpm2ps
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include/gromacs/3dview.h
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include/gromacs/assert.h
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include/gromacs/atomprop.h
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include/gromacs/block_tx.h
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include/gromacs/bondf.h
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include/gromacs/calcgrid.h
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include/gromacs/calch.h
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include/gromacs/calcmu.h
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include/gromacs/checkpoint.h
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include/gromacs/confio.h
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include/gromacs/constr.h
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include/gromacs/copyrite.h
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include/gromacs/coulomb.h
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include/gromacs/dihre.h
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include/gromacs/disre.h
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include/gromacs/do_fit.h
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include/gromacs/domdec.h
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include/gromacs/domdec_network.h
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include/gromacs/ebin.h
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include/gromacs/edsam.h
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include/gromacs/enxio.h
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include/gromacs/ewald.h
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include/gromacs/ewald_util.h
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include/gromacs/ffscanf.h
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include/gromacs/fftgrid.h
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include/gromacs/filenm.h
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@ -114,6 +122,7 @@ include/gromacs/gbutil.h
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include/gromacs/gmx_ana.h
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include/gromacs/gmx_arpack.h
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include/gromacs/gmx_blas.h
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include/gromacs/gmx_cyclecounter.h
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include/gromacs/gmx_fatal.h
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include/gromacs/gmx_fft.h
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include/gromacs/gmx_lapack.h
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@ -121,8 +130,11 @@ include/gromacs/gmx_parallel_3dfft.h
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include/gromacs/gmx_random.h
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include/gromacs/gmx_system_xdr.h
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include/gromacs/gmx_thread.h
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include/gromacs/gmx_wallcycle.h
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include/gromacs/gmxcomplex.h
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include/gromacs/gmxfio.h
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include/gromacs/gpp_atomtype.h
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include/gromacs/gpp_nextnb.h
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include/gromacs/grompp.h
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include/gromacs/gstat.h
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include/gromacs/index.h
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@ -135,7 +147,9 @@ include/gromacs/matio.h
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include/gromacs/mdatoms.h
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include/gromacs/mdebin.h
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include/gromacs/mdrun.h
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include/gromacs/mpelogging.h
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include/gromacs/mshift.h
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include/gromacs/mtop_util.h
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include/gromacs/mtxio.h
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include/gromacs/mvdata.h
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include/gromacs/names.h
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@ -145,12 +159,13 @@ include/gromacs/nrama.h
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include/gromacs/nrjac.h
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include/gromacs/nrnb.h
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include/gromacs/ns.h
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include/gromacs/nsb.h
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include/gromacs/nsgrid.h
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include/gromacs/orires.h
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include/gromacs/partdec.h
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include/gromacs/pbc.h
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include/gromacs/pdbio.h
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include/gromacs/pdebug.h
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include/gromacs/perf_est.h
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include/gromacs/physics.h
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include/gromacs/pme.h
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include/gromacs/pppm.h
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@ -164,12 +179,13 @@ include/gromacs/readcomp.h
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include/gromacs/readinp.h
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include/gromacs/reorder.h
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include/gromacs/rmpbc.h
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include/gromacs/shellfc.h
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include/gromacs/shift.h
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include/gromacs/shift_util.h
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include/gromacs/smalloc.h
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include/gromacs/sortwater.h
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include/gromacs/sparsematrix.h
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include/gromacs/split.h
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include/gromacs/splitter.h
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include/gromacs/statusio.h
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include/gromacs/statutil.h
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include/gromacs/strdb.h
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@ -179,6 +195,7 @@ include/gromacs/symtab.h
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include/gromacs/sysstuff.h
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include/gromacs/tags.h
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include/gromacs/tgroup.h
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include/gromacs/topsort.h
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include/gromacs/tpxio.h
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include/gromacs/transfer.h
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include/gromacs/trnio.h
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@ -187,7 +204,7 @@ include/gromacs/typedefs.h
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include/gromacs/types/atoms.h
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include/gromacs/types/block.h
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include/gromacs/types/commrec.h
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include/gromacs/types/edsams.h
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include/gromacs/types/constr.h
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include/gromacs/types/energy.h
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include/gromacs/types/enums.h
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include/gromacs/types/fcdata.h
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@ -204,10 +221,11 @@ include/gromacs/types/mdatom.h
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include/gromacs/types/nblist.h
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include/gromacs/types/nbslist.h
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include/gromacs/types/nrnb.h
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include/gromacs/types/nsborder.h
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include/gromacs/types/ns.h
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include/gromacs/types/nsgrid.h
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include/gromacs/types/pbc.h
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include/gromacs/types/qmmmrec.h
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include/gromacs/types/shellfc.h
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include/gromacs/types/simple.h
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include/gromacs/types/state.h
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include/gromacs/types/symtab.h
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@ -229,12 +247,9 @@ lib/libgmx_d.la
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lib/libgmxana_d.la
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lib/libmd_d.la
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man/man1/anadock.1
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man/man1/cdist.1
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man/man1/disco.1
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man/man1/do_dssp.1
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man/man1/editconf.1
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man/man1/eneconv.1
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man/man1/ffscan.1
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man/man1/g_anaeig.1
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man/man1/g_analyze.1
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man/man1/g_angle.1
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@ -245,6 +260,7 @@ man/man1/g_cluster.1
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man/man1/g_clustsize.1
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man/man1/g_confrms.1
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man/man1/g_covar.1
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man/man1/g_current.1
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man/man1/g_density.1
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man/man1/g_densmap.1
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man/man1/g_dielectric.1
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@ -260,6 +276,8 @@ man/man1/g_gyrate.1
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man/man1/g_h2order.1
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man/man1/g_hbond.1
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man/man1/g_helix.1
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man/man1/g_helixorient.1
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man/man1/g_kinetics.1
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man/man1/g_lie.1
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man/man1/g_mdmat.1
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man/man1/g_mindist.1
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@ -267,8 +285,11 @@ man/man1/g_morph.1
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man/man1/g_msd.1
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man/man1/g_nmeig.1
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man/man1/g_nmens.1
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man/man1/g_nmtraj.1
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man/man1/g_order.1
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man/man1/g_polystat.1
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man/man1/g_potential.1
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man/man1/g_principal.1
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man/man1/g_rama.1
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man/man1/g_rdf.1
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man/man1/g_rms.1
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@ -277,17 +298,22 @@ man/man1/g_rmsf.1
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man/man1/g_rotacf.1
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man/man1/g_saltbr.1
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man/man1/g_sas.1
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man/man1/g_sdf.1
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man/man1/g_sgangle.1
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man/man1/g_sham.1
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man/man1/g_sorient.1
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man/man1/g_spatial.1
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man/man1/g_spol.1
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man/man1/g_tcaf.1
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man/man1/g_traj.1
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man/man1/g_vanhove.1
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man/man1/g_velacc.1
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man/man1/g_wham.1
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man/man1/gen_table.1
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man/man1/genbox.1
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man/man1/genconf.1
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man/man1/genion.1
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man/man1/genpr.1
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man/man1/genrestr.1
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man/man1/gmxcheck.1
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man/man1/gmxdump.1
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man/man1/grompp.1
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@ -299,6 +325,7 @@ man/man1/mk_angndx.1
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man/man1/ngmx.1
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man/man1/pdb2gmx.1
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man/man1/protonate.1
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man/man1/sigeps.1
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man/man1/tpbconv.1
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man/man1/trjcat.1
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man/man1/trjconv.1
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@ -335,7 +362,6 @@ share/gromacs/html/images/flow_uprightleft.gif
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share/gromacs/html/images/flow_vline.gif
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share/gromacs/html/images/flow_vrule.gif
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share/gromacs/html/images/gmxlogo_small.jpg
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share/gromacs/html/images/gmxlogo_small.png
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share/gromacs/html/images/links.gif
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share/gromacs/html/images/mail.gif
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share/gromacs/html/images/manual.gif
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@ -344,6 +370,7 @@ share/gromacs/html/images/software.gif
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share/gromacs/html/images/topologies.gif
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share/gromacs/html/images/xvgr.gif
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share/gromacs/html/online.html
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share/gromacs/html/online/cpt.html
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share/gromacs/html/online/dat.html
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share/gromacs/html/online/dlg.html
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share/gromacs/html/online/do_dssp.html
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@ -486,6 +513,8 @@ share/gromacs/top/dlg.itp
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share/gromacs/top/dmso.gro
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share/gromacs/top/dmso.itp
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share/gromacs/top/edissoc.dat
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share/gromacs/top/electroneg.dat
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share/gromacs/top/elements.dat
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share/gromacs/top/export.dlg
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share/gromacs/top/f3c.itp
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share/gromacs/top/fa.itp
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@ -507,15 +536,6 @@ share/gromacs/top/ffG43a2.itp
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share/gromacs/top/ffG43a2.rtp
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share/gromacs/top/ffG43a2bon.itp
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share/gromacs/top/ffG43a2nb.itp
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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/ffG43b1.atp
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share/gromacs/top/ffG43b1.ddb
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share/gromacs/top/ffG43b1.hdb
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share/gromacs/top/ffG43b1.itp
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share/gromacs/top/ffG43b1.rtp
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share/gromacs/top/ffG43b1bon.itp
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share/gromacs/top/ffG43b1nb.itp
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share/gromacs/top/ffG45a3-c.tdb
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share/gromacs/top/ffG45a3-n.tdb
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share/gromacs/top/ffG45a3.atp
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@ -531,6 +551,7 @@ share/gromacs/top/ffG53a5.atp
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share/gromacs/top/ffG53a5.ddb
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share/gromacs/top/ffG53a5.hdb
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share/gromacs/top/ffG53a5.itp
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share/gromacs/top/ffG53a5.n2t
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share/gromacs/top/ffG53a5.rtp
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share/gromacs/top/ffG53a5bon.itp
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share/gromacs/top/ffG53a5nb.itp
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@ -627,7 +648,6 @@ share/gromacs/top/urea+h2o.gro
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share/gromacs/top/urea.itp
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share/gromacs/top/vdwradii.dat
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share/gromacs/top/xlateat.dat
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share/gromacs/tutor/cleanit
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share/gromacs/tutor/gmxdemo/cpeptide.pdb
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share/gromacs/tutor/gmxdemo/demo
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share/gromacs/tutor/methanol/conf.gro
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@ -1,5 +1,5 @@
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$NetBSD: distinfo,v 1.3 2008/05/30 11:24:38 asau Exp $
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$NetBSD: distinfo,v 1.4 2009/02/14 17:59:53 asau Exp $
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SHA1 (gromacs-3.3.3.tar.gz) = 318802e39f3ca3e847261a3b96906266e32deba2
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RMD160 (gromacs-3.3.3.tar.gz) = c7b495423eb07682e88bd7d5c61e0aa9156a17d1
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Size (gromacs-3.3.3.tar.gz) = 8013789 bytes
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SHA1 (gromacs-4.0.3.tar.gz) = 099f6b793d1b198a7bb6c4fa59beae915aba3d52
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RMD160 (gromacs-4.0.3.tar.gz) = e799d3cc813787a6a68a8d5d370818a10224a2a2
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Size (gromacs-4.0.3.tar.gz) = 8420556 bytes
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