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CVS commit: pkgsrc/biology/gromacs
Module Name: pkgsrc
Committed By: asau
Date: Sat Jan 14 00:38:18 UTC 2012
pkgsrc/biology/gromacs: Makefile PLIST distinfo
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.
To generate a diff of this commit:
cvs rdiff -u -r1.7 -r1.8 pkgsrc/biology/gromacs/Makefile
cvs rdiff -u -r1.6 -r1.7 pkgsrc/biology/gromacs/PLIST
cvs rdiff -u -r1.8 -r1.9 pkgsrc/biology/gromacs/distinfo
Please note that diffs are not public domain; they are subject to the
copyright notices on the relevant files.
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