Thank you Jason. Is this the one you referred to "
http://archive.ambermd.org/all/61967.html"
Best
JT
________________________________
From: Jason Swails <jason.swails.gmail.com>
To: John Travers <jtravers70.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Tuesday, August 6, 2013 1:41 AM
Subject: Re: [AMBER] output nuclear force and hessian
On Aug 5, 2013, at 6:26 PM, John Travers <jtravers70.yahoo.com> wrote:
> 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!
If you want this information, you will need to edit the sander or pmemd source code yourself to dump that information.
I added a force dump option to the developer's version that will be released with Amber 14 next year, but there is no option to do that in amber 12.
I recall writing 2 emails to the list in the past 2 or 3 months detailing how to do this, so you should be able to find those threads in the archives if you want some tips on where to start coding it yourself.
HTH,
Jason
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Received on Tue Aug 06 2013 - 09:00:02 PDT
