Re: [AMBER] Which command to use for printing X Y Z coordinates of the given atom ?

From: Hai Nguyen <nhai.qn.gmail.com>
Date: Thu, 4 Jan 2018 22:09:03 -0500

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) ?
>
>
You might want to use pytraj for this:
http://amber-md.github.io/pytraj/latest/trajectory_exercise.html#extract-coordinates-from-pdb-structure
(get used to pytraj's Trajectory
http://amber-md.github.io/pytraj/latest/trajectory_exercise.html)

hope this help.
Hai


> Thanks in advance,
>
>
> Best wishes,
>
>
> Marek
>
>
>
>
>
>
>
>
> --
> Vytvořeno poštovní aplikací Opery: http://www.opera.com/mail/
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 04 2018 - 19:30:02 PST