[gmx-users] gmx make_ndx: select last created group without knowing its number

Mark Abraham mark.j.abraham at gmail.com
Sun Jan 22 14:07:43 CET 2017


Sure, you can give and refer to groups either by name or number, so there
are many possible solutions for you. Easiest is to give it a name at the
time you make it, and then use that name later. Otherwise, you could delete
all the other groups so that the group you want is always group 1.


On Sun, Jan 22, 2017 at 1:51 PM CLARK NICOLAS Joan <J.Clark-Nicolas at ed.ac.uk>

> Dear gmx users,
> I want to check how big are the biasing forces of a collective variable
> compared to the normal MD forces. As my collective variable only takes into
> account certain atoms of the system, I'd like to use make_ndx to create a
> group containing these atoms and give a name to that group so that I can
> use it later in a script
> The problem is that I am running this calculation for a lot of systems,
> some of them with ligands, some of them without, so I would like to use a
> script to create these groups for all my systems.
> As the number of the last created group will not always be the same, I was
> wondering if there is any option in make_ndx that allows to select the last
> group on the list so i can give it a suitable name without knowing its
> group number.
> Thanks,
> Joan
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