On Wed, Jun 6, 2012 at 9:12 PM, Adam Jion <adamjion.yahoo.com> wrote:
> Hi!
>
> I need to remove a finite number of solvent particles from my simulation
> box after every 200 ns.
> Is it advisable to manually edit the .prmtop and .rst file?
> Or is there a better way using tleap?
>
You can do it using parmed.py. See the "strip" command (xparmed.py will
not let you write out a restart file, parmed.py will).
HTH,
Jason
>
> Regards,
> Adam
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Jun 06 2012 - 20:00:04 PDT
