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
problem?
Thank you
Attachment: The MM Scan Chart...
[image: image.png]
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(image/png attachment: image.png)
