NWCHEM

NWChem computes the properties of molecular and periodic systems using quantum mechanical descriptions of the electronic wavefunction or density. NWChem also performs classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Developed at Pacific Northwest National Laboratory, NWChem has been designed to provide maximum efficiency on large parallel computing resources.

 Sample scripts for NWChem use are available in directory /opt/packages/examples/nwchem on Bridges.

Documentation

 

Usage

 

First time users

You will need a copy of the provided .nwchemrc file to create links to default data files (force fields, basis sets, etc).  Copy this file into your home directory space before running NWChem.  You only need do this once.

cp /opt/packages/examples/nwchem/.nwchemrc $HOME

 

Load the NWChem module

To see what versions of NWCHEM are available type

module avail nwchem

To see what other modules are needed, what commands are available and how to get additional help type

module help nwchem

To use NWCHEM, include a command like this in your batch script or interactive session to load the NWCHEM module:

module load nwchem

Be sure you also load any other modules needed, as listed by the module help nwchem command.