GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates

DOI10.1016/J.CPC.2021.107931arXiv2010.14193OpenAlexW3135798047MaRDI QIDQ6104196

Martin Reinhardt, Helmut Grubmüller

Publication date: 5 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2010.14193

zbMATH Keywords

molecular dynamics simulationsfree energy calculationssampling schemes

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Statistical Mechanics of Fluid Mixtures

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