On Sat, Oct 15, 2022, Weronika Bagrowska via AMBER wrote:
>
>I want to add OPC water molecules to my system using the 3D-RISM
>package. However, in the Amber22 version are missing the mdl files for the
>OPC model which is necessary at the 1D-RISM stage. Which mdl files I shoud
>use at this stage?
We don't have support for extra-point water models (like OPC) in RISM.
In principle, one could add a small LJ sphere around the extra point and the
hydrogens, and see what happens. But this would require some care to see if
it gives good results.
....regards...dac
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Received on Mon Oct 17 2022 - 07:00:02 PDT
