Overview
Request 84316 accepted
- Clean up spec file
- Update to 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. (forwarded request 84299 from kwk)
Request History
lrupp created request
- Clean up spec file
- Update to 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. (forwarded request 84299 from kwk)
coolo added a reviewer
Please review sources
saschpe approved review
ok
saschpe accepted request
Accepted submit request 84316 from user saschpe
licensedigger accepted review
{"approve": "preliminary, version number changed"}
coolo accepted review
Builds for repo openSUSE_Factory
saschpe accepted review
ok
