Hi Brian
Thanks for the note. If the do_debugf and dumpfrc options are turned, the program will just stop after one step. What I want to have is the cartesian forces throughout the trajectory? Thanks again!
Best
JT
________________________________
From: Brian Radak <radak004.umn.edu>
To: John Travers <jtravers70.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Monday, August 5, 2013 3:20 PM
Subject: Re: [AMBER] output nuclear force and hessian
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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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
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Proteomics Room 308
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Department of Chemistry : Piscataway, NJ
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Received on Mon Aug 05 2013 - 15:30:03 PDT
