[gmx-users] Pulling inside a channel to calculate the PMF

[François-Régis Chalaoux]

Hi everybody,

I would like to pull a ligand in a channel from my protein and calculate
the PMF with Umbrella sampling. This channel is probably not linear and
thus have to be defined. Too much colisions appears along a simple one axis
pulling and causing a catastrophic PMF calculation.

Currently I'm working with Gromacs and I wondered if it is possible to
define statically or dynamically the coordinates for the center of the
channel and use it during the simulation (Pulling).

One solution could be to define in the md_pull.mdp configuration file all
the transition points of my pathway through which my ligand must pass from
my APO structure determined with CAVER.
Instantiation of Gromacs parameters of md_pull.mdp is not enough clear for
me and PLUMED is may be a more direct solution. Currently I have no
experience with PLUMED but It seems on paper to be able.

An other choice would be to define dynamically the channel center,
on-the-fly. PLUMED seems also capable to manage this sort of challenge but
once again I have no idea of the feasibility of a such work.


What do you think about this problem and of the tracks evoked above ?


Cheers, FR.

*Pulling inside a channel to calculate the PMF*. Available from:
https://www.researchgate.net/post/Pulling_inside_a_channel_to_calculate_the_PMF#594b792648954cf7f2759a48
[accessed Jun 22, 2017].