Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

Name: Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?
Creator: Zenodo
Published: 2022-06-19 17:29:25
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Zenodo2022-06-19 更新2026-06-04 收录

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资源简介：

t-REM HREM lamba-hopping/FEP+ tests on the APA molecule with ORAC (www.chim.unifi.it/orac) The untarred archive contains the following directories: t-rem -> contains input for gas-phase tests st-hrem -> contains input for solvated APA with solute tempering lam-hop -> contains input for solvated APA with lambda-hopping bin -> scripts for REM analysis lib -> APA starting conf and potential parameters for the runs see also README files inside each dir for further details

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2022-06-19