[gmx-users] PMF

parisa amani amani.parisa at gmail.com
Mon Feb 18 11:24:25 CET 2013


 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


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