On Wed, Jun 6, 2012 at 10:31 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>
> 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).
>
Note, parmed.py is part of AmberTools 12
>
> HTH,
> Jason
>
>
>>
>> Regards,
>> Adam
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>>
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
--
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
