Re: AMBER: nmode

From: David A. Case <case.scripps.edu>
Date: Tue, 3 Apr 2007 08:25:52 -0700

On Tue, Apr 03, 2007, Marie Brut wrote:
>
> could you tell me how to obtain the total energy at the end of a
> Newton-Raphson minimization in nmode ?

In the output file, the quantity called "F" is the total energy.

...good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 04 2007 - 06:07:45 PDT
Custom Search