Re Re: how to constrain a dihedralqangle=3F?=

From: xiaojing gong (
Date: Sat Mar 25 2006 - 08:17:29 CST

Thank you for your advice, if I want to constrain the dihedral CB--CG--CD--NE of Arg residue. Do I need to define a new bond ? would you give me more details about the technique . I am a fresh man in this field, I really need someone to give me more details.

"Leonardo G. Trabuco" <> д
  On Fri, Mar 24, 2006 at 08:55:34AM +0800, xiaojing gong wrote:
> I want to constrain a dihedral angle so that it can maintain
> a constant value during the simulation, BUT I don't konw how
> to do that? Could anyone help me?

You could alter the parameter file, setting a high force constant for
the desired dihedral. In the likely case that this would affect other
dihedrals that you don't want to constrain, you would have define new
some new atom types.


Leonardo Giantini Trabuco
Ph.D. student
Center for Biophysics and Computational Biology
University of Illinois at Urbana-Champaign

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