AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS

被引:916
作者
BEUTLER, TC
MARK, AE
VANSCHAIK, RC
GERBER, PR
VANGUNSTEREN, WF
机构
[1] SWISS FED INST TECHNOL, PHYS CHEM LAB, CH-8092 ZURICH, SWITZERLAND
[2] UNILEVER RES LABS, 3133 AT VLAARDINGEN, NETHERLANDS
[3] F HOFFMANN LA ROCHE & CO LTD, PHARMACEUT RES & DEV, CH-4002 BASEL, SWITZERLAND
关键词
D O I
10.1016/0009-2614(94)00397-1
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 simple, general and numerically stable approach for avoiding the singularities which generally occur when atoms or interaction sites are created or annihilated in free energy calculations based on computer simulations is presented. The origin of such singularities and numerical instabilities occurring in Monte Carlo or molecular dynamics simulations is discussed, as is the limited accuracy of the techniques currently used to avoid such difficulties.
引用
收藏
页码:529 / 539
页数:11
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