Because of how PME works, there isn't a straightforward way to scale only
some of the electrostatic interactions for a given atom.
On Mon, May 13, 2024, 12:30 PM Ford, Baily Wayne via AMBER <
amber.ambermd.org> wrote:
> Hi all,
> Is there any way to specify a mask while using the scale function in
> PARMED? I am looking to scale all the non-bonded interactions
> (electrostatic and van der Waal) between my solute atoms, but not any
> solvent interactions. Scale seems the simplest way to do this, but it
> scales every term under the flag. The change function seems like a
> solution, but I would like to anneal the degree of scaling as the
> simulation progresses and calculating the desired values ahead of time
> sounds very tedious. Are there any other functions that may prove useful
> that I missed?
> Thank you,
> Baily Ford
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Received on Mon May 13 2024 - 10:00:03 PDT
