[gmx-users] XYZ Cordinates of a subsset of atoms

Mark Abraham mark.j.abraham at gmail.com
Sat Jun 15 22:33:14 CEST 2013

g_select can make such a selection and write it to a group in an index file
that trjconv can then use. But if you want to apply the operation to
multiple frames, then you will need to do some scripting along those lines.


On Sat, Jun 15, 2013 at 8:05 PM, rankinb <rankinb at purdue.edu> wrote:

> Is there a way to create a .gro file with the XYZ coordinates of atoms that
> are within a specified distance of another atom at each time frame?  It
> seems that trjconv should be able to do this but I am having a difficult
> time figuring it out.
> Thank you,
> Blake
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