Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?
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下载链接:
https://zenodo.org/record/6665605
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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
创建时间:
2022-06-19



