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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.
module load nwchem nwchem input.nw
#PBS -l nodes=3:ppn=8,pmem=1000mb,walltime=8:00:00 #PBS -m abe #PBS -M firstname.lastname@example.org module load nwchem mpirun -np 24 nwchem input.nw > nw.out