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.

Installed on pople.

Version NWChem 5.1

To use NWChem, prepare a job script to:

1. Set up the module command.


2. Load the nwchem module:

   module load nwchem

3. Invoke NWChem with a command similar to:

   mpirun -np $PBS_PPN nwchem <inputfile> <outputfile>
   

Submit your job script with the qsub command.

See an example job.

Documentation

The User's Manual, release notes, tutorials and other documentation are available at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html.

See also

• Other computational chemistry software installed on PSC systems.