[gmx-users] Dihedral Restraints

[Mark Abraham]

On 05/03/11, Sai Pooja  <saipooja at 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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