GROMACS

Software Summary

Mesabi

Default Module: 

2019.1-ompi-gpu

Other Modules Available: 

2019.1-ompi-double, 2019.1-impi-double, 2019.1-thread-double, 2019.1-ompi-gpu, 2019.1-impi-double, 2019.1-ompi-double, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-single, 5.0.0-impi-dssp2.0.3, 2016.08.19_gpu, 2019.1-ompi-gpu, 2019.1-thread-double, 2022-ompi-gpu, 2022-ompi-double, 2019.1-ompi-gpu-rebuild

Last Updated On: 

Tuesday, April 25, 2023

Mesabi K40

Default Module: 

2019.1-ompi-gpu
Other Modules Available: 

2019.1-ompi-double, 2019.1-impi-double, 2019.1-thread-double, 2019.1-ompi-gpu, 2019.1-impi-double, 2019.1-ompi-double, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-single, 5.0.0-impi-dssp2.0.3, 2016.08.19_gpu, 2019.1-ompi-gpu, 2019.1-thread-double, 2022-ompi-gpu, 2022-ompi-double, 2019.1-ompi-gpu-rebuild

Last Updated On: 

Tuesday, April 25, 2023

Mangi

Default Module: 
4.6.3-impi-double
Other Modules Available: 

2019.1-impi-double, 2019.1-ompi-double, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-single, 5.0.0-impi-dssp2.0.3, 2016.08.19_gpu, 2019.1-ompi-gpu, 2019.1-thread-double, 2022-ompi-gpu, 2022-ompi-double, 2019.1-ompi-gpu-rebuild

Last Updated On: 

Tuesday, April 25, 2023

Mangi v100

Default Module: 

4.6.3-impi-double
Other Modules Available: 

2019.1-impi-double, 2019.1-ompi-double, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-single, 5.0.0-impi-dssp2.0.3, 2016.08.19_gpu, 2019.1-ompi-gpu, 2019.1-thread-double, 2022-ompi-gpu, 2022-ompi-double, 2019.1-ompi-gpu-rebuild

Last Updated On: 

Tuesday, April 25, 2023

NICE

Default Module: 

4.5.3

Other Versions Available: 

4.5.3, 5.0.0-impi

Last Updated On: 

Thursday, August 2, 2018

Last Updated On: 

Tuesday, April 25, 2023

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.