On Thu, Dec 22, 2022, Dulal Mondal via AMBER wrote:
>
>I am running CpHMD simulation. I used PME for the long range electrostatic
>calculation. How can I use generalized reaction field (GRF) as long range
>electrostatic calculation in the simulation?
>Is there any way for long range electrostatic calculation other than PME?
Amber doesn't support a generalized reaction field. You could avoid
periodicity, and use a generalize Born solvent model. Or, you could use the
isotropic periodic sum (IPS) model in place of PME, but this is a quite
un-common choice. You don't say why you have an interest in avoiding PME.
....dac
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Received on Thu Dec 22 2022 - 07:00:02 PST
