[gmx-users] Dihedral Restraints

[Sai Pooja]

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??


Pooja



-- 
Quaerendo Invenietis-Seek and you shall discover.
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