Modeling condensed-phase chemistry through molecular dynamics simulation

被引：4

作者：

Iyengar, SS ^{[1
]}

Burnham, CJ ^{[1
]}

Petersen, MK ^{[1
]}

Voth, GA ^{[1
]}

机构：

[1] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

来源：

COMPUTING IN SCIENCE & ENGINEERING | 2003年 / 5卷 / 04期

关键词：

D O I：

10.1109/MCISE.2003.1208639

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The challenges and problems involved in simulating condensed-phase dynamics, particularly for systems involving cleavage and. formation of chemical bonds, are substantial. The authors describe two methods for simulating protonated liquid water and condensed-phase reaction dynamics, in which the commonly used multi-atom empirical force fields are inadequate.

引用

页码：31 / 35

页数：5

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