On Thu, Sep 05, 2024, Abraham, Rhea C via AMBER wrote:
>
>I am hoping to run a simulation with the CHARMM DRUDE force field in
>AMBER. Is possible to convert CHARMM DRUDE force field files using CHAMBER
>for use with AMBER?
Short answer is "no". In addition to just the force field part, CHARMM uses
a number of tricks in the MD integration step that are not supported in
Amber.
[If someone on the list has managed to get this to work, please chime in!
I know that there is work on a "Drude-like" approach to polarizability, but
my understanding(!) is that its goal is not to correctly reproduce what
CHARMM does.]
...dac
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Received on Fri Sep 06 2024 - 07:30:02 PDT
