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Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling
Compared to fully flexible molecular dynamics, simulations of constrained systems can use larger time steps and focus kinetic energy on soft degrees of freedom. Achieving ergodic sampling from the Boltzmann distribution, however, has proven challenging. Using recent generalizations of the equipartit...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2017
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5634954/ https://ncbi.nlm.nih.gov/pubmed/28892630 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00570 |
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