[gmx-users] multiple groups selected error

[Mark Abraham]

Hi,

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

Mark

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

> 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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