NWChem

Software Summary

Mesabi

Default Module: 
Other Modules Available: 

6.5_pmpi_8.01, 6.5_ompi_1.7.2, 6.6_ompi_1.8.5, 6.3_pmpi_8.01, 6.8_impi_2018

Last Updated On: 

Monday, August 20, 2018

Mesabi K40

Default Module: 
Other Modules Available: 

6.5_pmpi_8.01, 6.5_ompi_1.7.2, 6.6_ompi_1.8.5, 6.3_pmpi_8.01, 6.8_impi_2018

Last Updated On: 

Monday, August 20, 2018

Mangi

Default Module: 
6.5_ompi_1.7.2
Other Modules Available: 

6.5_pmpi_8.01, 6.5_ompi_1.7.2, 6.6_ompi_1.8.5, 6.3_pmpi_8.01, 6.8_impi_2018

Last Updated On: 

Monday, August 20, 2018

Mangi v100

Default Module: 

6.5_ompi_1.7.2
Other Modules Available: 

6.5_pmpi_8.01, 6.5_ompi_1.7.2, 6.6_ompi_1.8.5, 6.3_pmpi_8.01, 6.8_impi_2018

Last Updated On: 

Monday, August 20, 2018

NICE

Default Module: 

6.5_ompi_1.7.2

Other Versions Available: 

6.5_pmpi_8.01, 6.5_ompi_1.7.2, 6.6_ompi_1.8.5, 6.3_pmpi_8.01, 6.8_impi_2018

Last Updated On: 

Monday, August 20, 2018

Last Updated On: 

Monday, August 20, 2018

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Home Page: 
Link
Software Categories: 
Material Science
Electronic Structure
Molecular Modeling and Simulation
Software Description

NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

Software Documentation

Software Documentation Tabs