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A Python tool to set up relative free energy calculations in GROMACS
Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free e...
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| Опубликовано в: : | J Comput Aided Mol Des |
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| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2015
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4749424/ https://ncbi.nlm.nih.gov/pubmed/26487189 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-015-9873-0 |
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