Molecular dynamics simulation of liquid tetrahydrofuran:: on the uniqueness of force fields

被引:26
作者
Girard, S [1 ]
Müller-Plathe, F [1 ]
机构
[1] CNRS, Lab Mat Organ Propertes Specif, UNR 5041, F-73376 Le Bourget Du Lac, France
关键词
D O I
10.1080/0026897021000054817
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
Molecular dynamics simulations of liquid tetrahydrofuran have been performed with different force fields to illustrate that there is no unique way to model a given system of molecules. Parameters for the force fields have been taken from existing force fields and have been used as starting guesses for a simplex optimization. In spite of the very different final parameter values, all optimized force fields reproduce properly the physical properties for which they have been optimized, but not necessarily other ones.
引用
收藏
页码:779 / 787
页数:9
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