On 05/03/11, Sai Pooja <saipo...@gmail.com> wrote: > Hi, > > > > In Manual 4.5.3, the potential for dihedral restraints is the following: > > > > Phi* = (Phi - Phi0)MOD 2Pi > > > > Where Phi is the instantaneous dihedral and Phi0 is the reference dihedral. > And the MOD2Pi, I assume, ensures a difference <2Pi. > > > > The Potential is: V=0.5*K*(Phi* - Phi0 -deltaPhi)**2 for all Phi* > > deltaPhi and so on ... > > > > I am just confused if this is just a typo? Why are we subtracting Phi0 TWICE?? > >
There's an outstanding Redmine issue on this topic - http://redmine.gromacs.org/issues/597. Please contribute anything useful. Mark
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