NWChem

General Information

Short Description: Ab-initio and molecular dynamics

Long Description:
NWChem is a computational chemistry package capable of performing calculations of molecular electronic energies and analytic gradients using ab-initio methods. NWChem is also capable of performing classical molecular dynamics simulations of macromolecules and solutions.

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Chemistry

Vendor/Developer: Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboraroty

Vendor Website: http://www.emsl.pnl.gov/

Software Website: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

Programming Language:

Terms of Use:

Installation Information

Version: 4.7      Version Date: 0000-00-00

Installed Site: National Center for Supercomputing Applications

Installed Platform: SGI Altix

Point of Contact: Sudhakar Pamidighantam

Installation Status: Complete

Installation Date: 2006-05-12

Usage Information

Usage URL:

Usage Information:
Please type the following command: qnwchem

User Guide Homepage:

License Information

Number of Licenses:

User Fee:

Type of License: N/A

Type of Installation: Available to all allocated users

Distribution Information: