[gmx-users] multiple groups selected error

ashutosh srivastava ashu4487 at gmail.com
Wed Feb 15 01:48:20 CET 2017

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 (
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

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