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Published June 19, 2022 | Version v1
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Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

  • 1. University of Florence (ITALY)

Description

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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