The deformable stochastic boundary method developed previously for &eating simple hquids without periodic bounky conditions., is extended to the ST:! model of water. The method is illustrated by a molecular dynamics simulation of a sphere containing 98 water molecules. Comparison with the results of
β¦ LIBER β¦
Molecular dynamics with stochastic boundary conditions
β Scribed by Max Berkowitz; J. Andrew McCammon
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 215 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
We prcscnl and dlustratc a s~mplc approach for carrying oul molecular dynamics sirnulal~ons sugcct IO slocha$r~c boundary condlllons. hfclhods of this Iypc arc cvpcclcd to bc useful m the study of chcmuxl rcactlons and olhcr Ioc~Iued proccsscs m dense mcdla.
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