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 and Bridges-2.
Documentation
Usage on Bridges-2
To see what versions of NWChem are available and if there is more than one, which is the default, along with some help, type
module spider nwchem
To use NWChem, include a command like this in your batch script or interactive session to load the NWChem module: (note ‘module load’ is case-sensitive):
module load nwchem
Usage on Bridges
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.