On Tue, Apr 18, 2017, George Tzotzos wrote:
> I’m dealing with a homodimer and I’m trying to calculate the entropy of
> association of the two monomers.
I hit enter too quickly on my previous post: you definitely want way more
than 40 frames for a quasiharmonic calculation. Use as many as you have.
To get the full spectrum, you need at least 3N frames, where N is the number
of atoms, and that is just a minimum. You really should have many more than
that.
....dac
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Received on Tue Apr 18 2017 - 05:30:07 PDT
