Try single quotes around the mask expression. Hopefully that works.
-Dan
On Monday, October 26, 2015, Mohammad Salem <mohammad.alaraby.gmail.com>
wrote:
> I can obviously just mask the rest of the atoms, but I am asking if it can
> be done with a logical operator in terminal. Thanks ..
>
> > On Oct 26, 2015, at 4:18 PM, Mohammad Salem <mohammad.alaraby.gmail.com
> <javascript:;>> wrote:
> >
> > Hi all,
> >
> > I have a topology file for a solvated complex and I want to strip off
> the solvent. The protein residues are those from 1-226, but I don’t know
> how to use negation in terminal. (I want to do something like !(:1-226) ).
> >
> > ante-MMPBSA.py -p prmtop -c complex.top -r receptor.top -l ligand.top -s
> !(:1-226)
> >
> > any easy workarounds?
> >
> > thanks
> >
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Oct 27 2015 - 07:30:06 PDT
