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

Vinod Krishna
, Will G. Noid
, Gregory A. Voth

Research output: Contribution to journal › Article › peer-review

109 Scopus citations

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.

Original language	English (US)
Article number	024103
Journal	Journal of Chemical Physics
Volume	131
Issue number	2
DOIs	https://doi.org/10.1063/1.3167797
State	Published - 2009

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.3167797

Cite this

@article{33dc29cc24a64e429ea03d733206da4d,

title = "The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures",

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.",

author = "Vinod Krishna and Noid, \{Will G.\} and Voth, \{Gregory A.\}",

note = "Funding Information: This research was supported by a Collaborative Research in Chemistry grant from the National Science Foundation (Grant No. CHE-0628257). W.G.N. acknowledges funding from the National Institutes of Health through a Ruth L. Kirschstein National Research Service Award postdoctoral fellowship (Grant No. 5 F32 GM076839-02). Discussions with Dr. S. Iuchi, Dr. Y. Wang, and Dr. P. Liu are gratefully acknowledged. This work benefited greatly from our ongoing collaboration with Professor Hans Andersen and his group at Stanford University. We acknowledge many stimulating discussions with them on the problem presented in this paper.",

year = "2009",

doi = "10.1063/1.3167797",

language = "English (US)",

volume = "131",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "2",

}

TY - JOUR

T1 - The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

AU - Krishna, Vinod

AU - Noid, Will G.

AU - Voth, Gregory A.

N1 - Funding Information: This research was supported by a Collaborative Research in Chemistry grant from the National Science Foundation (Grant No. CHE-0628257). W.G.N. acknowledges funding from the National Institutes of Health through a Ruth L. Kirschstein National Research Service Award postdoctoral fellowship (Grant No. 5 F32 GM076839-02). Discussions with Dr. S. Iuchi, Dr. Y. Wang, and Dr. P. Liu are gratefully acknowledged. This work benefited greatly from our ongoing collaboration with Professor Hans Andersen and his group at Stanford University. We acknowledge many stimulating discussions with them on the problem presented in this paper.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/67650752138

UR - https://www.scopus.com/pages/publications/67650752138#tab=citedBy

U2 - 10.1063/1.3167797

DO - 10.1063/1.3167797

M3 - Article

C2 - 19603966

AN - SCOPUS:67650752138

SN - 0021-9606

VL - 131

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 2

M1 - 024103

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this