Published June 19, 2022
| Version v1
Dataset
Open
Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?
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
Files
Files
(55.7 kB)
Name | Size | Download all |
---|---|---|
md5:2e3831e42855ff95f285d61a61e7d76b
|
55.7 kB | Download |