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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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Библиографические подробности
Опубликовано в: :J Comput Aided Mol Des
Главные авторы: Klimovich, Pavel V., Mobley, David L.
Формат: Artigo
Язык:Inglês
Опубликовано: 2015
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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