[AMBER] Contact map residues

From: Neha Gandhi <n.gandhiau.gmail.com>
Date: Wed, 9 Sep 2015 15:30:30 +0800

Dear List,

I have a protein adsorbed on the DCE (dichloro ethane) interface. I am
trying to analyse contacts of DCE molecules with protein. I tried using
contacts in cpptraj but it gives me total number of contacts. I am
interested in figuring out the residue number of DCE making contact with a
residue from protein. In summary I want to select DCE molecules within 7
angstroms from the protein.

Is there a way to do it in cpptraj? Your feedback is appreciated.

-- 
Regards,
Dr. Neha S. Gandhi,
Curtin Research Fellow,
School of Biomedical Sciences,
Curtin University,
Perth GPO U1987
Australia
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Received on Wed Sep 09 2015 - 01:00:03 PDT
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