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Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which are Far from Equilibrium
We describe a new analysis tool called Stratified unbinned Weighted Histogram Analysis Method (Stratified-UWHAM), which can be used to compute free energies and expectations from a multicanonical ensemble when a subset of the parallel simulations are far from being equilibrated because of barriers b...
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| Izdano u: | J Chem Theory Comput |
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| Glavni autori: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2017
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5897113/ https://ncbi.nlm.nih.gov/pubmed/28902500 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00651 |
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