descriptionThe ultimate molecular dynamics simulation package
homepage URLhttp://www.gromacs.org
repository URLgit://git.gromacs.org/gromacs
ownerjunghans@votca.org
last changeFri, 11 Dec 2020 14:55:41 +0000 (11 14:55 +0000)
last refreshSat, 12 Dec 2020 11:09:11 +0000 (12 12:09 +0100)
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readme
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 and lipids 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.
shortlog
2020-12-11 Andrey AlekseenkoUpdate instructions in containers.rstmaster
2020-12-10 Magnus LundborgImproved variable names in FEP nonbonded kernel
2020-12-04 M. Eric IrrgangAdd CI jobs for gmxapi 0.3
2020-12-04 M. Eric IrrgangUpdate rules for release-2021.
2020-12-04 M. Eric IrrgangSeparate job script files for gmxapi package versions.
2020-12-04 Magnus LundborgAdded scalar functions cbrt as well as masked Rcp
2020-12-04 Mark AbrahamFix mdrun-only build
2020-12-03 M. Eric IrrgangImprove gmxapi C++ test coverage for failed mdrun.
2020-12-02 M. Eric IrrgangOne argument per line for long function signatures.
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021...
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020...
2020-11-24 Paul BauerFix gmx h2order -d option
2020-11-24 Erik LindahlMake sure frexp() returns correct for argument 0.0
2020-11-24 Artem ZhmurovImprove handling of CUDA API errors
2020-11-23 Paul BauerFixes for Intel and container build fixes
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or...
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tags
3 years ago v2021-beta3
3 years ago v2021-beta2 GROMACS 2021 second beta release
3 years ago v2021-beta1 First GROMACS 2021 beta release
3 years ago v2020.4 GROMACS version 2020.4
3 years ago v2020.3 GROMACS version 2020.3
4 years ago v2020.2
4 years ago v2020.1
4 years ago v2019.6
4 years ago gentop-server-3 New version of the gentop server
4 years ago gentop-server-2
4 years ago v2020
4 years ago v2019.5
4 years ago v2020-rc1
4 years ago v2020-beta3
4 years ago v2020-beta2
4 years ago v2019.4
...
heads
3 years ago master
3 years ago release-2021
3 years ago release-2020
3 years ago drude
4 years ago alexandria
4 years ago sandbox-gmxapi
4 years ago release-2019
4 years ago sandbox-puregpu
4 years ago release-2018
5 years ago sandbox-testing
5 years ago release-2016
6 years ago release-5-1
7 years ago qmmm
8 years ago release-5-0
8 years ago release-4-6
8 years ago comp_el_r46
...
forks
Cached version (1828s old)
 drude   qhop   science 
gromacs/regressiontests.git Gromacs Regressiontests junghans@votca.org 3 years ago
gromacs/tng.git junghans@votca.org 4 years ago
gromacs/AngularHB.git trinhlanhoa@gmail.com 6 years ago
gromacs/libxdrfile.git XTC Library junghans@votca.org 9 years ago
gromacs/manual.git Gromacs manual junghans@votca.org 10 years ago
gromacs/rigid-bodies.git adh38@cornell.edu 13 years ago
gromacs/adressmacs.git got merge a long time ago junghans@votca.org 13 years ago
gromacs/qmmm-gamess-us.git Atempt to write QMMM interface for Gamess-US alexxy@omrb.pnpi... 13 years ago