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Automated conformational energy fitting for force-field development
We present a general conformational-energy fitting procedure based on Monte Carlo simulated annealing (MCSA) for application in the development of molecular mechanics force fields. Starting with a target potential energy surface and an unparameterized molecular mechanics potential energy surface, an...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2008
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2864003/ https://ncbi.nlm.nih.gov/pubmed/18458967 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-008-0305-0 |
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