Re: energy per residue

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Sat Nov 24 2007 - 08:38:48 CST

Hi Xavier,
you can do this using the pairinteraction keyword in namd with only one
interacting group and with pairinteractionself turned on; you'd need to
do this for each residue.
http://www.ks.uiuc.edu/Research/namd/2.6/ug/node38.html

The namdenergy plugin for VMD provides both a gui and scripting
interface for using this feature.

Best,
Peter

Xavier GALLET wrote:
> Dear NAMD users,
>
> Is there a way to get energy values (Bond, Angle, VdW, Dihedral, ...) per
> residue at the end of the minimization and MD processes.
>
> Thanks in advance,
>
> Xavier
>

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