Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization

T. P. Straatsma; J. A. McCammon

doi:10.1016/0009-2614(90)85014-4

Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization

T. P. Straatsma, J. A. McCammon

National Center for Computational Scienc

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32 Scopus citations

Abstract

Recently a method was proposed by the authors to include electric polarization in molecular dynamics simulations, using a noniterative procedure. Here it is shown that this method is particularly well suited for the calculation of free energy differences between systems that differ in polarizabilities.

Original language	English
Pages (from-to)	252-254
Number of pages	3
Journal	Chemical Physics Letters
Volume	167
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(90)85014-4
State	Published - Mar 23 1990

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title = "Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization",

abstract = "Recently a method was proposed by the authors to include electric polarization in molecular dynamics simulations, using a noniterative procedure. Here it is shown that this method is particularly well suited for the calculation of free energy differences between systems that differ in polarizabilities.",

author = "Straatsma, \{T. P.\} and McCammon, \{J. A.\}",

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AU - McCammon, J. A.

PY - 1990/3/23

Y1 - 1990/3/23

N2 - Recently a method was proposed by the authors to include electric polarization in molecular dynamics simulations, using a noniterative procedure. Here it is shown that this method is particularly well suited for the calculation of free energy differences between systems that differ in polarizabilities.

AB - Recently a method was proposed by the authors to include electric polarization in molecular dynamics simulations, using a noniterative procedure. Here it is shown that this method is particularly well suited for the calculation of free energy differences between systems that differ in polarizabilities.

UR - https://www.scopus.com/pages/publications/0000257602

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DO - 10.1016/0009-2614(90)85014-4

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VL - 167

SP - 252

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

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Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization

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