diff options
| author | asau <asau@pkgsrc.org> | 2012-01-14 00:38:18 +0000 |
|---|---|---|
| committer | asau <asau@pkgsrc.org> | 2012-01-14 00:38:18 +0000 |
| commit | 7eece3338be4cebce73da6524ff697994298dc17 (patch) | |
| tree | 57033ebb99138d161dcb4d8ee16ee7e452833fe6 /biology/gromacs/PLIST | |
| parent | b2c21751f89d646cabf73137a1c6bb44272c0025 (diff) | |
| download | pkgsrc-7eece3338be4cebce73da6524ff697994298dc17.tar.gz | |
Update to Gromacs 4.5.5
Notable changes in Gromacs 4.5.5:
* Improved pdb2gmx -chainsep option and reintroduced the -merge option.
* Fixed mdrun file appending truncating files to 0 bytes when
continuation runs stopped before writing new output.
* Fixed COM pulling with multiple constraints checking the
convergence of one constraint instead of all.
* Fixed some dihedrals in sugars in Gromos53a5/6 working on the wrong atoms.
* AmberGS force field is now based on Amber94 instead of Amber96.
* Moved hydrogens in Charmm27 protein termini to separate
charge groups and added ACE and CT3 residue types.
* Many small fixes which avoid termination with fatal errors
or crashes in mdrun and tools.
* Many small updates to the manual pages of programs.
Diffstat (limited to 'biology/gromacs/PLIST')
| -rw-r--r-- | biology/gromacs/PLIST | 15 |
1 files changed, 13 insertions, 2 deletions
diff --git a/biology/gromacs/PLIST b/biology/gromacs/PLIST index 1351f4b4616..a52b6f695bf 100644 --- a/biology/gromacs/PLIST +++ b/biology/gromacs/PLIST @@ -1,4 +1,4 @@ -@comment $NetBSD: PLIST,v 1.6 2011/03/23 05:36:29 asau Exp $ +@comment $NetBSD: PLIST,v 1.7 2012/01/14 00:38:18 asau Exp $ bin/GMXRC bin/GMXRC.bash bin/GMXRC.csh @@ -25,11 +25,13 @@ bin/g_covar bin/g_current bin/g_density bin/g_densmap +bin/g_densorder bin/g_dielectric bin/g_dih bin/g_dipoles bin/g_disre bin/g_dist +bin/g_dos bin/g_dyndom bin/g_enemat bin/g_energy @@ -39,6 +41,7 @@ bin/g_h2order bin/g_hbond bin/g_helix bin/g_helixorient +bin/g_hydorder bin/g_kinetics bin/g_lie bin/g_luck @@ -240,10 +243,10 @@ 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/numa_malloc.h include/gromacs/thread_mpi/threads.h include/gromacs/thread_mpi/tmpi.h include/gromacs/thread_mpi/wait.h @@ -265,15 +268,18 @@ include/gromacs/types/fcdata.h include/gromacs/types/filenm.h include/gromacs/types/forcerec.h include/gromacs/types/genborn.h +include/gromacs/types/globsig.h include/gromacs/types/graph.h include/gromacs/types/group.h include/gromacs/types/idef.h include/gromacs/types/ifunc.h include/gromacs/types/inputrec.h include/gromacs/types/ishift.h +include/gromacs/types/iteratedconstraints.h include/gromacs/types/matrix.h include/gromacs/types/mdatom.h include/gromacs/types/nblist.h +include/gromacs/types/nlistheuristics.h include/gromacs/types/nrnb.h include/gromacs/types/ns.h include/gromacs/types/nsgrid.h @@ -327,6 +333,7 @@ man/man1/g_covar.1 man/man1/g_current.1 man/man1/g_density.1 man/man1/g_densmap.1 +man/man1/g_densorder.1 man/man1/g_dielectric.1 man/man1/g_dih.1 man/man1/g_dipoles.1 @@ -341,6 +348,7 @@ man/man1/g_h2order.1 man/man1/g_hbond.1 man/man1/g_helix.1 man/man1/g_helixorient.1 +man/man1/g_hydorder.1 man/man1/g_lie.1 man/man1/g_mdmat.1 man/man1/g_membed.1 @@ -350,7 +358,9 @@ man/man1/g_msd.1 man/man1/g_nmeig.1 man/man1/g_nmens.1 man/man1/g_nmtraj.1 +man/man1/g_options.1 man/man1/g_order.1 +man/man1/g_pme_error.1 man/man1/g_polystat.1 man/man1/g_potential.1 man/man1/g_principal.1 @@ -461,6 +471,7 @@ share/gromacs/html/online/g_confrms.html share/gromacs/html/online/g_covar.html share/gromacs/html/online/g_density.html share/gromacs/html/online/g_densmap.html +share/gromacs/html/online/g_densorder.html share/gromacs/html/online/g_dielectric.html share/gromacs/html/online/g_dih.html share/gromacs/html/online/g_dipoles.html |