From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Aug 06 2010 - 09:27:38 CDT
I think it just rotates the existing harmonic restraint reference
coordinates. According to
"If there are atoms that have to be constrained, but not moved, this
implementation is not suitable, because it will move all reference
positions. Only one of the moving and rotating constraints can be used
at a time."
On Tue, 3 Aug 2010, Megan Scoppa wrote:
> I have a molecule with which I would like to rotate some of the residues while harmonically constraining other residues. With the harmonic constraints I specify a force file and a column in the .pdb file for the force value. There is not an option like this for the rotating constraints. Where does NAMD read the force values for rotating constraints? If it is the initial coordinate file specified, should the column specified for harmonic constraints also be used for rotation?
> My Best,
> Megan Scoppa
> Undergraduate Researcher
> University of Houston
> Houston, TX
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