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Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

ABSTRACT: An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

SUBMITTER: Steinmann C

PROVIDER: S-EPMC3699639 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

Steinmann Casper C Blædel Kristoffer L KL Christensen Anders S AS Jensen Jan H JH

PloS one 20130702 7

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase. ...[more]

PMID: 23844075

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