[AMBER] How to set a replusive force between two drug molecules or two atoms.

From: <neildancer.sina.com>
Date: Sun, 08 Aug 2021 11:28:27 +0800

Dear, Amber experts.
    In my researches, some weak replusive force between molecules may need to be setted to prevent the unexpected aggregation where these molecules surround the possible target protein in the solvent system. But I don't know how to set this parameter. Please help me. Any suggestion is welcome.

Best regards.
Ning Wang <PhD>
National Laboratory of Biomacromolecules
Institute of Biophysics, Chinese Academy of Sciences

My reseached interests has foucsed on protein structure determinated by Cryo-EM, virtual screening of potential drugs, protein molecular dynamic simulation, and protein design via computational biology.

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Received on Sat Aug 07 2021 - 20:30:02 PDT
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