Hi,
as far as I know, there is no way to print out the forces explicitly
without coding. It would be a minor code change of adding a print
statement for the force array in mdrun, maybe limited to a few atoms of
interest.
If you dont want to do that, a simpler way is printing out the velocities
and computing the forces from them with an awk or perl script. The delta-v
between steps is really just the mass-weighted force on that atom.
Regards,
Thomas
On Fri, May 11, 2012 6:56 am, Soumya Lipsa Rath wrote:
> Hello,
>
> I wanted to know if there is there a way to quantify all the forces that
> are acting on a particular part of my protein (contributed by other amino
> acids and water molecules).
>
> Thanks,
>
> Soumya
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>
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Fri May 11 2012 - 05:00:03 PDT
