[gmx-users] PMF

[parisa amani]

Hello

 I am trying to obtain the PMF from Umbrella Sampling of the process of
rotation  of an angle in Gaba molecule (gamma aminobutyric acid), I read
the tutorial in umbrella sampling which define the pull code setting ( in
direction mode) but I don’t know exactly how to set the reaction coordinate
as an angle in .mdp file.  Could you please guide me on this?

Tnx a lot

Parisa