On Mon, Oct 15, 2012 at 3:32 AM, Elisa Frezza <elisa.frezza.gmail.com>wrote:
> Dear All,
>
> I would like to do umbrella sampling and to use as restraint angle the
> angle between two duplex of DNA.
> How can I do this? Can I define 4 center of mass and make the restraint
> using them?
>
4 coordinates are for dihedral restraints. Angle restraints use 3. If you
want to use COM restraints for angles or dihedrals, you can do this with
sander (only).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Oct 15 2012 - 05:30:04 PDT
