Difference between revisions of "GROMACS"
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== Using GROMACS on the HPC Cluster == | == Using GROMACS on the HPC Cluster == | ||
Like every other module on the cluster, GROMACS can be loaded with the command: | |||
module load GROMACS | |||
== Documentation == | == Documentation == | ||
The full documentation of GROMACS can be found [http://www.gromacs.org/Documentation here]. | The full documentation of GROMACS can be found [http://www.gromacs.org/Documentation here]. | ||
Revision as of 09:39, 3 May 2017
Introduction
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.
Installed version
The currently installed version of GROMACS on the cluster is 5.1.4.
Using GROMACS on the HPC Cluster
Like every other module on the cluster, GROMACS can be loaded with the command:
module load GROMACS
Documentation
The full documentation of GROMACS can be found here.
