On Tue, Mar 26, 2024, Maria Bzówka via AMBER wrote:
>
>I'm running MD simulations with different water models (OPC, SPC/E, TIP3P,
>and TIP4PEW). Despite the water model used, in .out files I'm always
>getting the following information: "Number of triangulated 3-point waters
>found: " and the number of water molecules.
>I'm curious why in the case of OPC and TIP4PEW the number is not 0 and why
>the additional information about 4-point waters found is not displayed.
For four-point water models, the code builds in (on the fly) the extra point
position, based on the O and H positions. So, the same optimizations for
3-point models also apply to OPC and TIP4PEW.
I suppose the message should say something like "triangulated waters with
three real atoms" (or something similar). The output wording long predates
4-point water models.
...dac
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Received on Tue Mar 26 2024 - 15:00:02 PDT
