New Faster CHARMM Molecular Dynamics Engine

AP Hynninen and MF Crowley, JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 406-413 (2014).

DOI: 10.1002/jcc.23501

We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed parallelization method allows the MD engine to parallelize up to hundreds of CPU cores. (c) 2013 Wiley Periodicals, Inc.

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