NAMD/Parallel

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You can also run NAMD calculations on more than 24 cores. Since multiple nodes will be used in this case, you must load an MPI module (such as MVAPICH2) before loading the NAMD module. Then use the following command to submit such a job to the batch system:

bsub [LSF parameters] -n N mpirun "namd2 input.in"

where [LSF options] are the LSF parameters for the resource requirements of the job.