Charmm

A Computational Chemistry program for Molecular Modeling and Simulation

Introduction

Charmm is a computational chemistry program designed for modeling and simulation of molecular systems aimed specifically at modeling large multi-particle systems such as biomolecules.

Using Charmm on RCC Resources

Running Charmm Interactively

In order to run Charmm on RCC systems, both the GNU OpenMPI module and the Charmm module itself must be loaded before Charmm commands can be run. To run Charmm in interactive mode, for example, the following commands would be used:

module load gnu-openmpi
module load charmm

charmm

Running Charmm in Serial

In order to run Charmm on RCC systems in Serial, the following commands may be used:

module load gnu-openmpi
module load charmm

charmm -i INFILE.inp >& OUTFILE.out

Running Charmm in Parallel

Charmm can also be run as a batch script using the Slurm scheduler. This requires the use of a different executable.

module load gnu-openmpi
module load charmm

mpirun -np NPROCS charmm-mpi -i INFILE.inp >& OUTFILE.out

Detailed information on Charmm command-line usage can be found at the documentation site