[gmx-users] Hydrogen bond breaking process

Justin Lemkul jalemkul at vt.edu
Mon Sep 3 01:55:58 CEST 2012

On 8/31/12 10:43 PM, Rajiv Gandhi wrote:
> Can you tell me "how to predict the Hydrogen bond breaking process (For
> example Fe-CO hydrogen bond broken in Myoglobin at 100 ps) through MD
> simulation?

There is no hydrogen bonding in a Fe-CO interaction.  That is a coordinate 
covalent bond.  If you want to study hydrogen bonds breaking and forming in 
protein structures, the pull code may be useful.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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