Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions

被引：15

作者：

Brancato, Giuseppe ^{[1
]}

Rega, Nadia ^{[1
]}

Barone, Vincenzo ^{[2
,3
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

[2] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[3] CNR, Ist Proc Chim Fis, I-56124 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 483卷 / 1-3期

关键词：

EWALD ARTIFACTS; CONTINUUM ELECTROSTATICS; IONIC-SOLVATION; SMALL SYSTEMS; PRESSURE; ENERGIES; MODEL; SCALE; WATER;

D O I：

10.1016/j.cplett.2009.10.069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present work, the general liquid optimized boundary (GLOB) model, which is a discrete/continuum approach for molecular simulations of liquids and solutions, has been extended to include a pressure coupling algorithm based on an extended phase-space scheme. To this end, a definition of the instantaneous pressure for a microscopic system has been derived from the minimum energy principle for the Helmholtz free energy. Applications to a pure liquid, such as water, and an aqueous solution of myoglobin are presented and the results are compared to those obtained using standard periodic boundary conditions (PBC). (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：177 / 181

页数：5

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