Rotamer Library Creation

[MuhammadAttaElhamouly]

Hello everyone,

During the generation of the rotamer library, I have encountered the following output

UNK -60 -40 9999 1 3 0 0 0.162762 -159.1 -23.1 0.0 0.0 26.4 30.1 0.0 0.0
UNK -60 -40 9999 2 3 0 0 0.150435 -37.7 -55.3 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 2 1 0 0 0.150227 -85.3 50.3 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 3 2 0 0 0.131490 -105.1 -63.4 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 1 1 0 0 0.112242 109.1 72.6 0.0 0.0 30.1 24.2 0.0 0.0
UNK -60 -40 9999 3 1 0 0 0.107565 175.0 -73.3 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 2 2 0 0 0.093604 43.3 147.5 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 1 2 0 0 0.091675 144.1 153.9 0.0 0.0 30.1 30.1 0.0 0.0
UNK -60 -40 9999 3 3 0 0 0.000000 3.0 1.2 0.0 0.0 30.1 30.1 0.0 0.0

From the previous date, which was for one backbone dihedral bin (-60,-40), the SD of the angles is almost fixed at the same value throughout all that file, which seemed a strange thing to find, I don't know exactly if I'm encountering overfitting of the data, or what could be the exact problem.

Another question is while assigning the ROTWELLS, how can I choose them, I used Gaussian output to find where is the energy local minimums available for the sidechain dihedral bonds, or should I assign them visually without using QM?

The last enquiry concerns the energy function used during the Linear Minimization step of (the 2nd step) of the rotamer library creation protocol. What are the criteria for this minimization step?