[gmx-users] rotational autocorrelation function

[Vijayaraj]

Hello,

I have done COM pulling simulation to pull a small molecule
(5-Fluorouracil) through a path. I want to see the rotational freedom for
the pulled over molecule during the SMD simulation. Is it meaningful to
calculate the rotational autocorrelation for a molecule which observes
external force?

Regards,
Vijay.
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