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-4.6.1.tar.bz2 | 0005037366 4.8 MB | |
| gromacs.changes | 0000011668 11.4 KB | |
| gromacs.spec | 0000003809 3.72 KB |
Revision 23 (latest revision is 59)
Stephan Kulow (coolo)
accepted
request 157462
from
Matthias Mailänder (Mailaender)
(revision 23)
- Update to 4.6.1
Bugfix release
- increased shared object major version to 8, #1147
- updates to HTML manual, install guide, PDF manual, shell completions
copious minor bug fixes
- various build system upgrades and fixes #1143
- new and enhanced error messages
- fixes for AdResS bugs (neighbour list construction, flop accounting,
multiple tf tables)
- fixed PME timing counter issues #1125
- fixed PME load balance reporting
- fixed forcerec to work with tools like genion and g_disre #1136
- various GPU performance enhancements
- fixed sd integrator with OpenMP threading #1138
- various minor fixes for interacting with CUDA for GPUs
- fixes for g_tune_pme to cope with new mdrun behaviour and changed
command-line options (for both g_tune_pme and mdrun)
- more checks for system support for setting thread affinities
- removed inter-flag dependency in g_order
- fixed issues with free-energy pertubation soft-core and cut-offs #1146
- fixed issues with md-vv + nose-hoover + (nstcalcenergy > nsttcouple)
#1129
- incorporated new changes from release 4.5.x branch
- prevented building with icc 11.1 and SSE4.1 because of known problems
#1126
- adding warning about not building with icc version < 12 #1126
- fixed bug sorting atoms with GPUs introduced since 4.6 #1153
- fixed issues with automated download of regression tests #1150
- fixed bug with DD cut-off check and PME dynamic load balancing #1169 (forwarded request 157461 from kwk)
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