Hi,
If you use the 'closest' command in cpptraj you can use the 'outprefix'
command to write a corresponding topology file.
-Dan
On Tuesday, August 6, 2013, Andre C. Stiel wrote:
> Hi,
>
> I use the "closest" command in ptraj to delete all solvent except near
> some important residues (mask).
> How do I change my .prmtop using parmed.py accordingly, because with
> "strip" in parmed I have to exactly specify the waters that have been
> stripped. Do I have to read them out manually somehow or is there a more
> convenient way.
>
> Thanks
>
> André
>
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Aug 06 2013 - 06:00:03 PDT
