Molecular Dynamics Package

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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.

Sources inherited from project openSUSE:Backports:SLE-15-SP3
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Source Files

Filename	Size	Changed
_constraints	0000000278 278 Bytes	over 3 years ago
gromacs-2019.6.tar.gz	0033446147 31.9 MB	about 4 years ago
gromacs.changes	0000028610 27.9 KB	over 3 years ago
gromacs.spec	0000008768 8.56 KB	over 3 years ago
manual-2019.6.pdf	0012702376 12.1 MB	about 4 years ago
regressiontests-2019.6.tar.gz	0067643195 64.5 MB	about 4 years ago

Latest Revision

Yuchen Lin (maxlin_factory) accepted request 885548 from

Bernhard Wiedemann (bmwiedemann) almost 3 years ago (revision 2)

- Increase default disk size from 3 to 6GB in _constraints file

- - version bump to 2019.6 details here:
  http://manual.gromacs.org/documentation/2019.6/release-notes/2019/2019.6.html
  Hightlights:
  - Actually fix PME forces with FE without perturbed q/LJ
  - Avoid overzealous program abort with orientation restraints
  - Calculate Coulomb and LJ reciprocal terms in rerun
  - Added check for inconsistent input of distance restraint labels in gmx disre.
  - Fix compiler errors with Intel compiler
  - Avoid cryptic GPU detection errors when devices are unavailable or out of memory

- version bump to 2019.5 details here:
  http://manual.gromacs.org/documentation/2019.5/release-notes/2019/2019.5.html
  Hightlights:
  - Fix use of uninitialized data on PME only ranks
  - Fix out of range memory access with free-energy calculations
  - Fix error with intermolecular interactions and domain decomposition
  - Fix issues with AWH with pull-geometry ‘direction’ to be periodic
  - Remove assertion failure with AWH when not using the initial stage
  - Fix dihedral angle calculation near 180 degree boundary
  - Remove problematic output of gmx angle tool
  - Check that libhwloc headers and runtime match
  - Fix .gro file formatting with large boxes
  - Fix duplicate PDB CONECT record output

- version bump to 2019.4 details here:
  http://manual.gromacs.org/documentation/2019.4/release-notes/2019/2019.4.html
  Hightlights:
  - Fix incorrect pressure when atoms in CMAP cross a box boundary

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