GROMACS
Software Description
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.
Info
Module Name
gromacs
Last Updated On
11/14/2023
Support Level
Primary Support
Software Access Level
Open Access
Home Page
Documentation
Software Description
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.
General Linux
To load this module for use in a Linux environment, you can run the command:
module load gromacs
Depending on where you are working, there may be more than one version of gromacs available. To see which modules are available for loading you can run:
module avail gromacs
Agate Modules
Default
2019.1-thread-double
Other Modules
2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-thread-double, 4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3
Mangi Modules
Default
4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt
Other Modules
4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3
Mesabi Modules
Default
2019.1-thread-double
Other Modules
2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-thread-double, 4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3