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Submitting jobs on the theory cluster

Job Submission

To submit a 4 processor job on the cluster run the following command

qsub -N jobname -pe openmpi 4 submit_gromacs.bash

where submit_gromacs.bash is the following file in your work directory

Rare event dynamics and reaction rates

Many processes in chemical and biological systems such as chemical reactions, conformational changes of macromolecules, nucleation processes in solution or in other condensed phases take place by infrequent fluctuations of the locations of the molecules in the solvent and the reactive system. Capturing these special fluctuations that finally determine the mechanism and rate of the process is a challenging problem in computations. This problem lies at the heart of chemistry.

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