[gmx-users] Regarding Random expulsion molecular dynamics in Gromacs for ligand exit study

meenakshi meenakshi at atc.tcs.com
Mon Apr 11 09:45:08 CEST 2016

Dear All,

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
Meenakshi Pradhan
Researcher R&D
TCS Innovation Labs, Hyderabad

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