On Mon, Apr 19, 2021, Vaibhav Dixit wrote:
>I have a total of 2000 frames in the trajectory.
>How many would you consider sufficient for this type of complex with a
>total of 234 residues?
You need a minimum of 3N frames to get a complete quasiharmonic calculation
of a system with N atoms. Since you have about 40,000 atoms, you would need
at least 120,000 frames (and realistically, many times this number) in order
to carry out a quasiharmonic analysis.
....dac
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Received on Mon Apr 19 2021 - 12:00:02 PDT
