[gmx-users] Hydrogen bond occupancy

[Erik Marklund]

Dear Neha,

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

Kind regards,
Erik
______________________________________________
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?

Thanks,
Neha
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