Sorry, I meant 'outprefix' *keyword*.
On Tuesday, August 6, 2013, Daniel Roe wrote:
> 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)
>
--
-------------------------
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 - 06:00:04 PDT
