[gmx-users] Pull in a channel

[François-Régis Chalaoux]

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.
>