[gmx-users] Chemical reaction

[Justin Lemkul]

On 12/8/19 7:12 AM, Sina Omrani wrote:
> Hi,
> Is it possible to do a simulation with considering probability of chemical
> reaction?
> I have a simulation box containing CO2 and water and I want to know if
> there is a suitable condition that HCO3 could be produced, consider it in
> my simulation.

Chemical reactions are quantum mechanical phenomena. You could 
potentially compute reaction pathways from MD snapshots, but again 
that's a QM thing done in different software.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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