From: Joyce Yang (yang624_at_uab.edu)
Date: Wed Sep 24 2014 - 16:45:52 CDT
I used the pairinteractionself function to calculated energy of the
backbones of two structures (one is obtained from mutating a single residue
with vmd plugin), respectively. The settings are as below,
The beta-coupling column of backbone atoms are set to 1 in the pdb files.
Surprisingly, the calculated dihedral angle energy of the backbones are
different in over 100 kcal/mol between the two structures. It doesn't
really make any sense to me since the two backbones are identical (RMSD=0).
Anyone has an explanation for this?
Department of Chemistry
University of Alabama at Birmingham
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