Difference between revisions of "GROMACS"
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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]. | ||
If you are using GROMCAS for your work, please make sure to quote the [http://www.gromacs.org/Gromacs_papers GROMACS Papers]. | |||
Revision as of 11:19, 4 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
If you want to use GROMACS, you have to load the corresponding module first. You can do that by using the command:
module load GROMACS
Documentation
The full documentation of GROMACS can be found here.
If you are using GROMCAS for your work, please make sure to quote the GROMACS Papers.
