[gmx-users] Selection syntax in make.ndx

James Starlight jmsstarlight at gmail.com
Fri Apr 29 12:36:33 CEST 2016

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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