Molecular Dynamics Package
GROMACS is a versatile and extremely well optimized package to perform
molecular dynamics computer simulations and subsequent trajectory
analysis. It is developed for biomolecules like proteins, but the
extremely high performance means it is used also in several other field
like polymer chemistry and solid state physics. This version has the
dynamic libs and executables; to hack new utility programs you also
need the headers and static libs in gromacs-dev. Linux kernel 2.4 or
later is STRONGLY recommended on Pentium III and later processors since
GROMACS then can use assembly loops with SSE instructions.
- Developed at science
- Sources inherited from project openSUSE:Factory
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Source Files
| Filename | Size | Changed |
|---|---|---|
| gromacs-4.5.5.tar.bz2 | 0006422734 6.13 MB | |
| gromacs.changes | 0000007991 7.8 KB | |
| gromacs.spec | 0000003852 3.76 KB |
Revision 16 (latest revision is 59)
Sascha Peilicke (saschpe)
accepted
request 84316
from
Lars Vogdt (lrupp)
(revision 16)
- 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)
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