./biology/gromacs, Molecular dynamics package

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Branch: CURRENT, Version: 4.5.5nb23, Package name: gromacs-4.5.5nb23, Maintainer: pkgsrc-users

GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with
hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins,
lipids and nucleic acids that have a lot of complicated bonded
interactions, but since GROMACS is extremely fast at calculating
the nonbonded interactions (that usually dominate simulations)
many groups are also using it for research on non-biological
systems, e.g. polymers.


Required to run:
[textproc/libxml2] [lang/perl5] [math/fftw] [math/gsl] [parallel/mpi-ch]

Required to build:
[pkgtools/x11-links] [pkgtools/cwrappers]

Package options: mpi, x11

Master sites:

Filesize: 10154.471 KB

Version history: (Expand)

CVS history: (Expand)


   2023-11-08 14:21:43 by Thomas Klausner | Files touched by this commit (2377) 
Log message:
*: recursive bump for icu 74.1
   2023-04-19 10:12:01 by Adam Ciarcinski | Files touched by this commit (2359) | Package updated
Log message:
revbump after textproc/icu update
   2022-11-23 17:21:30 by Adam Ciarcinski | Files touched by this commit (1878) | Package updated
Log message:
massive revision bump after textproc/icu update
   2022-06-28 13:38:00 by Thomas Klausner | Files touched by this commit (3952) 
Log message:
*: recursive bump for perl 5.36
   2022-04-18 21:12:27 by Adam Ciarcinski | Files touched by this commit (1798) | Package updated
Log message:
revbump for textproc/icu update
   2021-12-08 17:07:18 by Adam Ciarcinski | Files touched by this commit (3063) 
Log message:
revbump for icu and libffi
   2021-10-26 12:03:45 by Nia Alarie | Files touched by this commit (73) 
Log message:
biology: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 15:19:44 by Nia Alarie | Files touched by this commit (73) 
Log message:
biology: Remove SHA1 hashes for distfiles