[gmx-users] Hydrogen bond occupancy

Erik Marklund erik.marklund at kemi.uu.se
Wed Apr 5 10:05:31 CEST 2017

Dear Neha,

What fraction of the time the ligand hydrogen bonds to whatever it interacts with.

Kind regards,
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>

On 5 Apr 2017, at 10:00, Neha Gupta <nehaphysics17 at gmail.com<mailto:nehaphysics17 at gmail.com>> wrote:

Hi gromacs users,

What is meant by Hydrogen bond occupancy in protein ligand simulations?

What information do we extract from % of hydrogen bond occupancy?

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