GROMACS

Software Summary

Mesabi

Default Module: 

2019.1-thread-double

Other Modules Available: 

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, 2024.3-openmpi-double-4.1.5-gcc-9.2.0-rocky8, 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

Last Updated On: 

Tuesday, October 15, 2024

Mesabi K40

Default Module: 
Other Modules Available: 
Last Updated On: 

Mangi

Default Module: 
4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt
Other Modules Available: 

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, 2024.3-openmpi-double-4.1.5-gcc-9.2.0-rocky8, 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

Last Updated On: 

Tuesday, October 15, 2024

Mangi v100

Default Module: 
Other Modules Available: 
Last Updated On: 

NICE

Default Module: 
Other Versions Available: 
Last Updated On: 
Last Updated On: 

Tuesday, October 15, 2024

Support Level: 
Primary Support
Software Access Level: 
Open Access
Home Page: 
Link
Software Categories: 
Drug Discovery
Structural Biology
Molecular Modeling and Simulation
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.