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A Simplified Confinement Method (SCM) for Calculating Absolute Free Energies and Free Energy and Entropy Differences
A simple and robust formulation of the path-independent confinement method for the calculation of free energies is presented. The simplified confinement method (SCM) does not require matrix diagonalization or switching off the molecular force field, and has a simple convergence criterion. The method...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3569517/ https://ncbi.nlm.nih.gov/pubmed/23268557 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp3080578 |
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