On Mon, Oct 09, 2023, 王伊秋 via AMBER wrote:
>I am searching reference about methods of hybrid polarizable and additive
>force field.But I don't find them, and there doesn't seem to be anything
>about it in the AMBER manual. Is that true?
>Why?What are the difficulties in developing this approach>
A lot of code needs to be generated to "know" which parts of the system
should have polarization and which not. Plus, one would need to figure out
how to treat the interaction between an "additive" atom and a "polarizable"
atom. Maybe someone on the list can chime in if they know more than I do,
or are working on this. (Maybe Ray Luo or Andres Cisneros have inputs
here.)
To me, the idea is similar to QM/MM, where some atoms are QM and others are
MM. A *lot* of code writing and testing was required to implement this.
And, QM was/is a mature field, whereas Amber support for polarizable force
fields is still in development stages.
....dac
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Received on Mon Oct 09 2023 - 11:00:02 PDT
