Hi,
On Thu, Aug 8, 2013 at 4:24 AM, HIMANSHU JOSHI <himanshuphy87.gmail.com> wrote:
> But I am not able to mask the group of atoms correctly. Eg. if I want to
> measure the distance between the center of mass of O3' atoms of reside 10
> 13 15 to O3' atoms of 20 25 30, what syntax should I write in ptraj input
> file.
Section 8.2.3 of the AmberTools 13 manual has a decent description of
the mask syntax. You can specify multiple residue names/numbers in
combination with atom names/numbers. So in your case you probably want
something like:
distance d1 :10,13,15.O3' :20,25,30.O3'
Hope this helps,
-Dan
>
> If some one has done this before kindly help me.
> Thanks
>
> --
> *With Regards,
> HIMANSHU JOSHI
> Graduate Scholar, Center for Condense Matter Theory
> Department of Physics IISc.,Bangalore India 560012*
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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 Thu Aug 08 2013 - 09:00:02 PDT
