Can Systematic Molecular Fragmentation Be Applied to Direct Ab Initio Molecular Dynamics?

被引：17

作者：

Collins, Michael A. ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Chem, GPO Box 4, Canberra, ACT 0200, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 46期

关键词：

POTENTIAL-ENERGY SURFACES; GROUND-STATE ENERGIES; FORCE-FIELD; CLASSICAL TRAJECTORIES; GEOMETRY OPTIMIZATION; ACCURATE CALCULATIONS; SIMULATION; PROTEIN; FRACTIONATION; CHEMISTRY;

D O I：

10.1021/acs.jpca.6b08739

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：

This paper demonstrates that systematic molecular fragmentation can be applied to direct ab initio molecular dynamics of solvated molecules under periodic boundary conditions. A method for rapidly updating the fragmentation of water at each time step in a simulation is presented and tested. This approach reduces the time required for implementation of systematic molecular fragmentation at each time step, in a highly connected system like water, from an excessively long time to a feasible value.

引用

页码：9281 / 9291

页数：11

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