STATISTICAL ERRORS IN CONSTRAINED MOLECULAR-DYNAMICS CALCULATIONS OF THE MEAN FORCE POTENTIAL

被引：12

作者：

GUARDIA, E

REY, R

PADRO, JA

机构：

[1] UNIV POLITECN CATALUNYA,DEPT FIS & ENGN NUCL,E-08028 BARCELONA,SPAIN

[2] UNIV BARCELONA,DEPT FIS FONAMENTAL,E-08028 BARCELONA,SPAIN

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 03期

关键词：

CONSTRAINED MOLECULAR DYNAMICS; MEAN FORCE; MEAN FORCE POTENTIAL; STATISTICAL INEFFICIENCY; STATISTICAL ERROR;

D O I：

10.1080/08927029208047427

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：

A procedure to estimate the statistical errors in constrained molecular dynamics calculations of the solute-solute mean force potential is presented. The concept of statistical inefficiency is used to determine the decorrelation time for independent samples of the ion-solvent mean force. A compact expression is given for the computation of the statistical error in the mean force potential. The proposed methodology allows for a systematic analysis of the convergence of the simulation data. Results of its application to Na+-Cl-, Cl--Cl- and Na+-Na+ ion pairs in water are reported.

引用

页码：201 / 211

页数：11

共 18 条

[1]

ALLEN MP, 1987, COMPUTER SIMULATIONS, pCH6

[2]

BEVERIDGE DL, 1989, COMPUTER SIMULATION

[3] CONSTRAINED MOLECULAR-DYNAMICS AND THE MEAN POTENTIAL FOR AN ION-PAIR IN A POLAR-SOLVENT [J].