VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Tue May 29 2018 - 13:54:39 CDT

I'm afraid I don't really understand how lowerboundary and upperboundary work in ABF. As an example:

   In a protein, I measure the center-of-mass of 4 residues, and I know the z-component of that COM (-3.857 angstroms). I make the atoms of those residues the atomnumbers in my ref section of the distanceZ in the colvars file--_000_BY2PR01MB1816C8EE369EF325CD8D3F2BFF6D0BY2PR01MB1816prod_--