[edit] CHARMM on the ITS High Performance Computing Cluster

CHARMM (Chemistry at HARvard Molecular Mechanics) is a program that provides a vast range of functionality for molecular mechanics and molecular dynamics simulation that is applicable to protein modeling, structure-based design, structural biology, and nanotechnology.

To use CHARMM (with the Gigabit Ethernet interconnect) on the HPC cluster, insert the following commands in the PBS script to load the charmm module and the MPICH library:

   module load charmm
   module load mpich1

To use CHARMM with the Infiniband interconnect, use

   module load charmm-ib
   module load mpi

Documentation on CHARMM is available on their website.

Licensing restrictions exist for CHARMM. If you're interested in using CHARMM on the cluster, contact roger.bielefeld@case.edu for details.

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