Effects of number of parallel runs and frequency of bias-strength replacement in generalized ensemble molecular dynamics simulations
Background The generalized ensemble approach with the molecular dynamics (MD) method has been widely utilized. This approach usually has two features. (i) A bias potential, whose strength is replaced during a simulation, is applied. (ii) Sampling can be performed by many parallel runs of simulations...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2019-10-01
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| Series: | PeerJ Physical Chemistry |
| Subjects: | |
| Online Access: | https://peerj.com/articles/pchem-4.pdf |