[AMBER] using 12_6_4 ion parameters with OPC water model

From: Giulio RASTELLI via AMBER <amber.ambermd.org>
Date: Thu, 22 Feb 2024 15:55:10 +0100

Dear all,

I would like to add 12_6_4 LJ parameters to the topology file describing an
enzyme containing Zn++ and K+ ions.
The topology was prepared with the ff19SB force field and the OPC water
model.
In parmed I get the following error:
LJ12_6_4Error: Unrecognized water model OPC; pick one of the following:
TIP3P, TIP4PEW, SPCE

Is it possible to add the 4r term when using the OPC water model?

Thanks,
giulio
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Received on Thu Feb 22 2024 - 07:00:02 PST