On Mon, Jan 08, 2024, Yang, Li-Yen via AMBER wrote:
>Could you please elaborate on how the tleap should be set up for EP types?
I don't have an answer to your question, but do have a comment: you seem to
be using a "mixed" model, where some waters are treated explicitly, and
other are described by a dielectric continuum.
Please note Ray's comment "pbsa wasn't designed to handle force fields with
EP types". Amber developers have very little experience with mixing
explicit and implict water models in general, and in particular, with mixing
4-point water models with implicit solvent.
So: how important is it to you that you use of 4-point water model for your
explicit waters? Given the compromises you are willing to make by
describing most of the waters as a continuum (a big departure from physical
reality!), is the difference between three-point and four-point models for
the remaining waters really important to you?
I don't have answers to the above questions, but you should think about it.
You are likely to need to modify the code, or at least to run detailed
tests, in order to implement a new feature like this one.
...good luck...dac
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Received on Mon Jan 08 2024 - 10:30:03 PST
