[gmx-users] Hydrogen bond breaking process
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
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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