From: Ethan Croitoru (ecroitoru1_at_gmail.com)
Date: Wed May 05 2021 - 12:57:20 CDT
Hello,
I am trying to quantify my error for free energy calculations. I used the
geometrical transformation from this tutorial (
https://www.ks.uiuc.edu/Training/Tutorials/namd/PLB/tutorial-protein-ligand.pdf)
which utilizes ABF calculations. I have seen papers talking about the
methodology to calculate the errors, but I was wondering if there are
resources that illustrate an implementation?
Thank you,
Ethan Croitoru
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