The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

Vinod Krishna; Will G Noid; Gregory A Voth

doi:10.1063/1.3167797

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

J Chem Phys. 2009 Jul 14;131(2):024103. doi: 10.1063/1.3167797.

Authors

Vinod Krishna¹, Will G Noid, Gregory A Voth

Affiliation

¹ Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850, USA.

Abstract

This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid and simple point charge water model systems.

Publication types

Research Support, N.I.H., Extramural
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Computer Simulation*
Models, Theoretical*
Phase Transition
Temperature*
Water / chemistry*

Substances

Water

Abstract

Publication types

MeSH terms

Substances

Grants and funding