Re: AMBER: individual torsion/bond energies from a minimization

From: David A. Case <>
Date: Mon, 5 Jun 2006 07:21:40 -0700

On Fri, Jun 02, 2006, Thomas Pochapsky wrote:

> I am looking for a way to get individual
> angle/torsion/bond energy contributions to the total energy of the
> system at the end of the minimization routine in Sander; my output
> file has only the total energies. Is there a flag I am missing?

I don't think there is any flag you are missing. One probably has to modify
the code in $AMBERHOME/src/sander/ene.f to print out the extra information.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Jun 07 2006 - 06:07:09 PDT
Custom Search