Hi,
In addition to trying pytraj, in cpptraj:
vector center <mask> out <file>
should do what you want (where <mask> is the atom mask expression of
the target atom and <file> is the output file).
-Dan
On Thu, Jan 4, 2018 at 8:54 PM, Marek Maly <marek.maly.ujep.cz> wrote:
> Hello,
>
> is there any way (e.g. using some cpptraj command) how to print in text
> file
> for each frame of the MD trajectory the X,Y,Z coordinate of selected atom
> (or average coordinates of selected group of atoms) ?
>
> Thanks in advance,
>
>
> Best wishes,
>
>
> Marek
>
>
>
>
>
>
>
>
> --
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Fri Jan 05 2018 - 06:30:03 PST
