User force field with FEP?

From: Randy J. Zauhar (
Date: Tue Dec 11 2018 - 13:27:00 CST

Do usee-defined force field elements, in particular the 'grid-steered’ option, work with alchemical free energy perturbation?



Randy J. Zauhar, PhD

Prof. of Biochemistry

Dept. of Chemistry & Biochemistry
University of the Sciences in Philadelphia
600 S. 43rd Street
Philadelphia, PA 19104

Phone: (215)596-8691
FAX: (215)596-8543

“Yeah the night is gonna fall, and the vultures will surround you /
And when you’re lookin’ in the mirror what you see is gon’ astound you"

  — Death Cab for Cutie, “Monday Morning"

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