Hi,
I think it should be very easy to implement that in cpptraj, please refer to this tutorial in AMBER-Hub. Measure the stacking percentage of a protein-ligand complex – AMBER-hub (utah.edu)<
https://amberhub.chpc.utah.edu/stacking-percentage-protein-ligand-complex/>
And I think GitHub - cbouy/ProLIF: Protein-Ligand Interaction Fingerprints<https://github.com/cbouy/ProLIF> is a good alternative.
________________________________
发件人: Kankana Bhattacharjee via AMBER <amber.ambermd.org>
发送时间: 2023年12月5日 19:47
收件人: AMBER Mailing List <amber.ambermd.org>
主题: [AMBER] Fwd: pi-pi interaction of the protein-ligand complex:
Dear AMBER users,
I would like to perform the pi-pi interaction between the ligand and the
ligand surrounding residues. How can I do that job using amber ?
your suggestions would be highly appreciated.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
---------- Forwarded message ---------
From: Kankana Bhattacharjee <kankana.bhattacharjee_phd21.ashoka.edu.in>
Date: Tue, Dec 5, 2023 at 1:44 PM
Subject: pi-pi interaction of the protein-ligand complex:
To: AMBER Mailing List <amber.ambermd.org>
Dear AMBER users,
I would like to perform the pi-pi interaction between the ligand and the
ligand surrounding residues. How can I do that job using amber ?
your suggestions would be highly appreciated.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
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