Molecular Dynamics Package

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Molecular Dynamics Package

https://www.gromacs.org

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.

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Filename	Size	Changed
_constraints	0000000188 188 Bytes	over 1 year ago
_multibuild	0000000084 84 Bytes	over 1 year ago
gromacs-2024.tar.gz	0042455653 40.5 MB	4 months ago
gromacs.changes	0000038113 37.2 KB	4 months ago
gromacs.spec	0000009073 8.86 KB	4 months ago
manual-2024.pdf	0013644437 13 MB	4 months ago
regressiontests-2024.tar.gz	0048142685 45.9 MB	4 months ago

Revision 35 (latest revision is 38)

Klaus Kämpf (kwk) accepted request 1143398 from

Christoph Junghans (cjunghans) 4 months ago (revision 35)

- Update to 2024
  * Highlights:
    - The Colvars library can now be used natively from GROMACS. This
      simplifies the use of advanced enhanced sampling simulations.
    - Reduced artifacts from Lennard-Jones pair interactions on the 
      pressure by a configurable increase of the Verlet buffer. Can 
      lead to a slight performance loss, especially for coarse-grained
      systems.
    - Corrected several aspects of the deform option. Now simulations with 
      box deformation behave correctly under high shear or when a solid or 
      membrane fractures. This also means that the deform option is now 
      suitable for computing viscosities.
    - New option for hydrogen mass repartitioning in grompp enables easy 
      access to performance improvements.
    - Improvements to AWH, such as better control of the histogram growth 
      factor as well as enabling automatic scaling of the target distribution 
      based on the AWH friction metric.
    - Configurable HeFFTe multi-GPU FFT options lets users fine-tune the
      settings for specific use-cases.
  * See https://manual.gromacs.org/2024.0/release-notes/index.html

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