[gmx-users] Hydrogen bond breaking process

[Justin Lemkul]

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

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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

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