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, 4.5.3-pmpi-single-fixed, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.5.5-ompi-single, 4.5.5-pmpi-single, 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

Last Updated On: 

Wednesday, December 18, 2019

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, 4.5.3-pmpi-single-fixed, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.5.5-ompi-single, 4.5.5-pmpi-single, 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

Last Updated On: 

Wednesday, December 18, 2019

Mangi

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

4.5.3-pmpi-single-fixed, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.5.5-ompi-single, 4.5.5-pmpi-single, 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

Last Updated On: 

Tuesday, July 23, 2019

Mangi v100

Default Module: 

4.6.3-impi-double
Other Modules Available: 

4.5.3-pmpi-single-fixed, 5.0.0-serial-dssp2.0.3, 2016.4, 4.5.3-serial-dssp2.0.3, 4.5.5-ompi-single, 4.5.5-pmpi-single, 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

Last Updated On: 

Tuesday, July 23, 2019

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: 

Wednesday, December 18, 2019

Support Level: 
Primary Support
Software Access Level: 
Open Access
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.

Software Documentation

Software Documentation Tabs