Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384493 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠The periodic boundary condition is incorporated in the fragment molecular orbital method. ⺠Benchmark calculations for (H2O)64 were carried out. ⺠The present method was applied to molecular dynamics simulation for liquid water. ⺠Calculated radial distribution functions are in reasonable agreement with experiments.
Related Topics
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Physical and Theoretical Chemistry
Authors
Takatoshi Fujita, Tatsuya Nakano, Shigenori Tanaka,