[AMBER] Why is 360 degree is not equal to 0 degree in PES Scan?

From: Erdem Yeler <erdemyeler.gmail.com>
Date: Sat, 11 Apr 2020 02:01:59 +0300

I parameterized a novel molecule and I sent it a as an article to
journal and my article has been rejected.
Here is my PES scan of x-y-z-t dihedral .

[link for the picture: https://hizliresim.com/5CyhD0 ]

[image: image.png]

 the referee says: "There is a strange transition at ~130° as well as a
very large discontinuity at Φ = 0° and 360°. It is expected that
Edihedral(0°) = Edihedral(360°); the green and yellow dotted lines in the
plot below should be at the same level, but this does not seem to be the

Actually I performed PES scan in gaussian09 and psi4 and I got the same
results in different softwares so I thought this chart is not strange.
Still I am not sure if referee is right or not. Before I send the article I
saw some parameterization articles which didn't perform PES scan 0-360
degree. Some of authors performed scan in the range of 0-60 degree or
0-120 exc.. degree and I didn't predict I will face a result like this.
Should I perform single point energy for each angle instead of PES scan?
or should I do another thing? What are your suggestions? How can I explain
Thank you.

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(image/png attachment: image.png)

Received on Fri Apr 10 2020 - 16:30:01 PDT
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