Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?

@inproceedings{Taufer2002PerformanceCO,
  title={Performance Characterization of a Molecular Dynamics Code on PC Clusters: Is There Any Easy Parallelism in CHARMM?},
  author={Michela Taufer and Egon Perathoner and Andrea Cavalli and Amedeo Caflisch and Thomas Stricker},
  booktitle={IPDPS},
  year={2002}
}
The molecular dynamics code CHARMM is a popular research tool for computational biology. An increasing number of researchers are currently looking for affordable and adequate platforms to execute CHARMM or similar codes. To address this need, we analyze the resource requirements of a CHARMM molecular dynamics simulation on PC clusters with a particle mesh Ewald (PME) treatment of longrange electrostatics, and investigate the scalability of the short-range interactions and PME separately. We… CONTINUE READING