Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations

We present a new release (6.0β) of the ORAC program [Marsili et al. J. Comput. Chem. 2010, 31, 1106-1116] with a hybrid OpenMP/MPI (open multiprocessing message passing interface) multilevel parallelism tailored for generalized ensemble (GE) and fast switching double annihilation (FS-DAM) nonequilib...

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Vydané v:	Journal of chemical information and modeling Ročník 56; číslo 6; s. 1117 - 1121
Hlavný autor:	Procacci, Piero
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 27.06.2016
Predmet:	Algorithms Ligands Molecular Dynamics Simulation Pharmaceutical Preparations - metabolism Protein Conformation Proteins - chemistry Proteins - metabolism Software Thermodynamics Time Factors
ISSN:	1549-960X
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