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 ??
Thanks
--
Tarak
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