QM/MM Error

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Mon Oct 29 2018 - 00:01:25 CDT

I have four sidechains in my QM region (channel is a tetramer). I keep getting this error though:

Info: Number of QM atoms (excluding Dummy atoms): 56
ERROR: Atoms 171 and 156 are assigned as MM atoms.
FATAL ERROR: Error in QM-MM bond assignment.

Those atoms aren't part of the QM region and should be MM atoms. Why would I get this?

Kelly L. McGuire

PhD Scholar


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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