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A Comparison of Methods to Reweight from Classical Molecular Simulations to QM/MM Potentials
We examine methods to reweight classical molecular mechanics solvation calculations to more expensive QM/MM energy functions. We first consider the solvation free energy difference between ethane and methanol in a QM/MM Hamiltonian from configurations generated in a cheaper MM potential. The solute...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6497519/ https://ncbi.nlm.nih.gov/pubmed/26928941 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01188 |
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