Re: Dihedral colvar

From: Jérôme Hénin (
Date: Mon Sep 04 2017 - 07:40:26 CDT

Hi Priti,

If I understand you correctly, you want to define a series of 50 dihedral
restraints. You will need to define one separate colvar for each angle, but
you don't have to write them separately. That can be scripted using a Tcl

for {set i 0} { $i < 50 } {incr i} {
  cv config "colvar { dihedral ... }"

Where the colvar block contains the details of the dihedral angle. You can
use variable $i inside the block to define the specifics of each angle.


On 4 September 2017 at 13:08, PRITI ROY <> wrote:

> Dear all,
> I would like to do dihedral restrain using the colvar module of nearly 50
> residues. I have gone through the colvar module. In dihedral colvar, there
> are four group selection which are for atoms and depending on 1st group it
> denote the particular dihedral angel. Basically this module describe in
> light of atoms.
> How could I define this dihedral colvar for residues?
> Please give some idea to resolve my problem.
> Thanks,
> Priti

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