[gmx-users] Selection syntax in make.ndx
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>:
> Check out out gmx select. See
> On Fri, Apr 29, 2016 at 12:37 PM James Starlight <jmsstarlight at gmail.com>
>> 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!
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