Re: [AMBER] Calculation of dihedral angle using cpptraj in CpHMD simulation

From: Daniel Roe via AMBER <>
Date: Thu, 1 Sep 2022 09:38:34 -0400


On Thu, Sep 1, 2022 at 9:31 AM Dulal Mondal via AMBER <> wrote:
> in calculating an important dihedral angle. Upon the calculation of the
> dihedral angle over time, I have seen too many fluctuations which look
> absurd to us. In the attached figure you can see that there are some peaks
> which travel from +180 to -180 in no time. I am also attaching the input

Torsions are periodic, so -180 is the same as +180. The lines you see
are visual artifacts. Try turning the line off in the grace plot and
use small symbols instead.


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Received on Thu Sep 01 2022 - 07:00:33 PDT
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