[gmx-users] dihedral as Collective Variable in Umbrella Sampling

tarak karmakar tarak20489 at gmail.com
Thu Aug 9 19:49:12 CEST 2012

Dear All,

          I am studying a molecule which is changing its conformation
during a reaction. So I want to calculate free energy for the
conformational change. I am planning to do Umbrella sampling for this
purpose. But what is the way to handle the dihedral angle as a
Collective Variable (CV) in GROMACS ? Is there any tutorial with
similar kind of problem ?
Can anyone please give me some clue for this problem ??


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