ABF Window Boundaries

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Oct 19 2018 - 02:45:07 CDT

In one of my ABF windows, the ligand moved outside the 3 angstrom window, even though I have lowerwallconstant and upperwallconstant set to 100.0 kcal/mol. It never returned to the window, but diffused away. I have not seen that happen before. The other 9 ABF windows keep the ligand inside the window. Should I just increase the lowerwallconstant and upperwallconstant value, or should that have not happened with the value I used?

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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