[gmx-users] Pull in a channel
François-Régis Chalaoux
chalaouxfr at gmail.com
Tue Jun 20 11:38:34 CEST 2017
Is PLUMED/Gromacs a good solution to do it ?
Cheers, FR
2017-06-19 13:04 GMT+02:00 François-Régis Chalaoux <chalaouxfr at gmail.com>:
> Hi All,
>
> I would like to pull a ligand in a channel from my protein and calculate
> the PMF with Umbrella sampling.
>
> How to define in the md_pull.mdp configuration file all the transition
> points of my pathtway through which my ligand must pass ?
>
> This channel is not rectilinear and is the result of a study carried out
> with CAVER on my APO structure.
>
> FR.
>
More information about the gromacs.org_gmx-users
mailing list