[gmx-users] Pull in a channel

[François-Régis Chalaoux]

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.