[gmx-users] Regarding Random expulsion molecular dynamics in Gromacs for ligand exit study
meenakshi at atc.tcs.com
Mon Apr 11 09:45:08 CEST 2016
I am interested in studying ligand exit using Random Expulsion molecular
dynamics technique. I went through mailing lists and internet search but
could not find any links explaining implementation of Random expulsion
technique in Gromacs.
Although there is a paper on 'Molecular dynamics simulation of ligand
dissociation from Liver fatty acid binding protein'. PLoS One. 2009;
4(6): e6081, which has implemented REMD technique in Gromacs but the
procedure of Random expulsion molecular dynamics in Gromacs is not
Any help with the protocol in Gromacs would be greatly appreciated.
Thanks & regards
TCS Innovation Labs, Hyderabad
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