Re: [AMBER] output nuclear force and hessian

From: Brian Radak <radak004.umn.edu>
Date: Mon, 5 Aug 2013 15:20:19 -0400

There may be newer ways, but the one I am most familiar with is the debugf
namelist. Check p 43 of the AMBER 12 manual. Note that this does not print
the Hessian, only the forces.

Regards,
Brian


On Mon, Aug 5, 2013 at 2:51 PM, John Travers <jtravers70.yahoo.com> wrote:

> Dear Amber Developer
>
> Is there a way to output the nuclear force and hessian for a given
> structure from Amber 12? Thanks!
>
> Best wishes
>
> JT
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Received on Mon Aug 05 2013 - 12:30:04 PDT