[gmx-users] multiple groups selected error

Mark Abraham mark.j.abraham at gmail.com
Wed Feb 15 03:09:24 CET 2017


This was thought fixed some time ago. What is in your system that means
such groups are produced? Please share your terminal output.


On Wed, Feb 15, 2017 at 1:48 AM ashutosh srivastava <ashu4487 at gmail.com>

> Hi everyone
> I have written a python script that takes ligand group name as input and
> then does some analysis. However, the default groups that come out have
> repeated instances of ligand name and ions. Upon giving the ligand name as
> argument it throws following error.
> Error: Multiple groups 'MOL' selected
> I am using Gromacs version 5.1.2
> I see that this was discussed a few years back (
> http://gmx-developers.gromacs.narkive.com/0d9veNZX/strange-default-group-behavior
> )
> The possible workaround given in that thread- "to use the index number", is
> not feasible for me here as the index group number for the ligand changes
> in different simulations that I am analyzing. I would like to be able to
> use the ligand name for group selection.
> Is there any solution?
> Thank you
> Best Regards
> Ashutosh
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