[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

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================



More information about the gromacs.org_gmx-users mailing list