[AMBER] Scaling of Non-Bonding Potential for Specific Atom Pairs

From: Samuel Walpole (PHA) <"Samuel>
Date: Tue, 18 Oct 2016 07:52:27 +0000

Dear Amber Community,

I am looking for a way to scale the non-bonding interactions between particular atom types while leaving the potential unchanged for other atom types. As an example, I would want to scale the non-bonding potential between the solvent and the solute carbon atoms, but keep all solvent-solvent, solute-solute and solvent-solute(non-carbon) interactions unchanged (or a scaling factor of 1).

I have found a way to do this for only the Lennard-Jones potential by using the changeLJPair function in ParmEd and computing the appropriate r and epsilon values for the pair, but haven't found any equivalent for the electrostatic potential or the non-bonding potential as a whole. Does anyone know how I would implement this in Amber?

Thank you in advance.

Kind regards,
Sam Walpole

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Received on Tue Oct 18 2016 - 01:00:02 PDT
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