On Tue, May 29, 2012, Lee-Ping Wang wrote:
> energies and forces for each conformation. I was able to calculate forces
> on a single conformation by running the command: "sander -i force.mdin -o
> force.mdout -p res.prmtop -c res.inpcrd" with the following input file:
>
> do_debugf = 1, dumpfrc = 1,
> However, when I set imin = 5 and call sander with the extra argument "-y
> equilibrate.mdcrd", it still appears to calculate forces for just one
> conformation.
The debug code automatically stops after a single point calculation. It
should be possible to change the code (e.g. at the end of the debug_frc
subroutine) to avoid this. Be sure to only use this with imin=5, and to check
that the results of multiple conformations indeed match multiple runs of a
single conformation.
[An alternate is just to modify the main sander routine to print out forces at
each step....]
...good luck....dac
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Received on Tue May 29 2012 - 05:30:03 PDT
