[AMBER] Why SANDER can't rotate the dihedral for some angles? [Metal Center]

From: Erdem Yeler <erdemyeler.gmail.com>
Date: Sun, 2 Jan 2022 01:38:15 +0300

I am trying to parameterize a molecule containing transition metal. During
scanning, the sander could not rotate dihedral in the range of 80-160
degrees and produced the same energy (See the chart below).
It hardly turned some dihedrals at all. To fix the problem I set the KB
value as 0 for some dihedrals but I cannot apply this for all dihedrals.
Therefore, I need answers to these two questions:1. What is the reason for
Sander not being able to complete the scan? 2. How can I solve this
Thank you
Attachment: The MM Scan Chart...
[image: image.png]

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Received on Sat Jan 01 2022 - 15:00:03 PST
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