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
