AMBER Archive (2007)

Subject: Re: AMBER: nmode

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 03 2007 - 10:25:52 CDT

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_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu