| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383580 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Adaptive multiscale QM/MM-MD methods are a powerful tool for solution chemistry. ⺠Force smoothing is inevitable to treat solvent molecule exchange between QM and MM. ⺠A new smoothing method is proposed on the solvent molecule number-basis in T-region. ⺠In N-adaptive multiscale QM/MM-MD method, the total energy is conserved very well. ⺠Hydration structure is reproduced correctly by including some solvent molecules in QM.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano, Masataka Nagaoka,