On Fri, Mar 15, 2024, Yang Wei via AMBER wrote:
>The GB and PB components performed satisfactorily, but encountered issues
>during quasi-harmonic calculations. Any insights or suggestions you can
>provide would be greatly appreciated.
How many snapshots did you use for the quasi-harmonic calculation? How many
atoms in your system?
This is just a guess, but having too few snapshots is an easy mistake to
make.
....dac
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Received on Sat Mar 16 2024 - 12:00:03 PDT
