Difference between revisions of "GROMACS"
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== Introduction == | == 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 == | == Installed version == | ||
These versions are installed and and currently available ... | |||
... on envirnoment ''hpc-uniol-env'': | |||
* '''GROMACS/5.1.4'''-intel-2016b-mt | |||
... on environment ''hpc-env/8.3'': | |||
* '''GROMACS/2021.5'''-fosscuda-2022.07 | |||
== Using GROMACS on the HPC Cluster == | == 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 == | == Documentation == | ||
The full documentation of GROMACS can be found [http://www.gromacs.org/Documentation here]. | |||
GROMACS Papers can be found [http://www.gromacs.org/Gromacs_papers here]. | |||
Latest revision as of 10:36, 15 July 2022
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
These versions are installed and and currently available ...
... on envirnoment hpc-uniol-env:
- GROMACS/5.1.4-intel-2016b-mt
... on environment hpc-env/8.3:
- GROMACS/2021.5-fosscuda-2022.07
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.
GROMACS Papers can be found here.
