[gmx-users] Dihedral Restraints

Sai Pooja saipooja at gmail.com
Sat Mar 5 01:45:04 CET 2011


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


Quaerendo Invenietis-Seek and you shall discover.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110304/cade1954/attachment.html>

More information about the gromacs.org_gmx-users mailing list