[gmx-users] Selection syntax in make.ndx

James Starlight jmsstarlight at gmail.com
Fri Apr 29 12:44:10 CEST 2016


Sory I did not find here the solution to my case

2016-04-29 12:40 GMT+02:00 Mark Abraham <mark.j.abraham at gmail.com>:
> Hi,
>
> Check out out gmx select. See
> http://manual.gromacs.org/documentation/5.1/user-guide/cmdline.html#selection-syntax-and-usage
>
> Mark
>
>
>
> On Fri, Apr 29, 2016 at 12:37 PM James Starlight <jmsstarlight at gmail.com>
> wrote:
>
>> Hi all!
>>
>> I am in charge with the analysis of multi-chain protein where each
>> chain defined as separate itp file in the topology.
>> My task is to make new ndx file for given tpr file defining chain A as
>> separate ndx group and all of the rest of the protein group but not
>> Chain A. Assuming to select chain A I just put Chain A (or
>> alternatively resid 1-100 for my case) how I can define selection
>> Protein and not Chain A or Pprotein and not resid 1-100 excluding
>> chain A or first 100 residues from the second selection?
>>
>>
>> Thanks for help!
>>
>> James
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