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

[Peter Kroon]

Or, alternatively, use gmx select with the -sf and -on flags.


Peter


On 22-01-17 13:57, Mark Abraham wrote:
> Hi,
>
> 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.
>
> Mark
>
> On Sun, Jan 22, 2017 at 1:51 PM CLARK NICOLAS Joan <J.Clark-Nicolas at ed.ac.uk>
> wrote:
>
>> 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
>> The University of Edinburgh is a charitable body, registered in
>> Scotland, with registration number SC005336.
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