Hi,
On Mon, Jun 30, 2014 at 7:37 AM, Jason Swails <jason.swails.gmail.com>
wrote:
> In this case, use a little awk trickery:
>
> cpptraj -p <prmtop> --mask '.H=' | awk '{printf("%s_%d@%s\n", $4, $3,
> $2)}'
>
Just to add a little to Jason's excellent advice, you can ignore the header
like so:
cpptraj -p <prmtop> --mask '.H=' | awk '{if ($1 != "#Atom")
printf("%s_%d.%s\n",
$4, $3, $2)}'
-Dan
>
> That should print out something like:
>
> Name_0.Name
>
> SER_1.H1
>
> SER_1.H2
>
> SER_1.H3
>
> SER_1.HA
>
>
> The first line comes from the comment header and can be deleted. The rest
> seems to be the format you want?
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
-------------------------
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) 585-6208 (Fax)
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Received on Mon Jun 30 2014 - 07:00:03 PDT
