[gmx-users] Selection syntax in make.ndx

Mark Abraham mark.j.abraham at gmail.com
Fri Apr 29 12:40:12 CEST 2016


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!
> James
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