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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...
Shranjeno v:
| izdano v: | J Chem Theory Comput |
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| Main Authors: | , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2017
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| Teme: | |
| Online dostop: | 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 |
| Oznake: |
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