On Tue, Jul 21, 2009, "Frank X. Vázquez" wrote:
>
> I was wondering if there is a way to output forces in Sander. I would
> like to output the Van der Walls and electrostatic contributions to the
> non-bonded forces for each time step. I know that the forcedump option
> can do this, but it also outputs more data than I need and quits the
> program after it is called. I was also wondering what are the units of
> the forces used by Sander.
You will have to do some programming to get what you want. Forces are in
kcal/mol-A.
...dac
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Received on Mon Jul 27 2009 - 10:10:23 PDT
