[gmx-users] Problems with CO2-water simulation

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Dec 8 11:11:46 CET 2014

Hi Sujith,

I don't know the work. But it would be my concern with a study like that.
It should be justified explicitly.



On Mon, Dec 8, 2014 at 11:01 AM, sujithkakkat . <sujithks58 at gmail.com>

> Dear Tsjerk,
>     Thank you for the reply. Don't you feel that reported works using this
> model of CO2 and water for NPT simulations has ignored this very important
> existence of  HCO3-/H3O+. I mean the works which treated dissolved carbon
> dioxide as CO2 molecules swimming around . I guess they have taken it for
> granted that the HCO3-/H3O+ system serves as a CO2 reservoir and that the
> process (I am not sure of the details) of generating CO2 happens at a rate
> that is in no way a limiting factor for the rate of the actual process they
> intend to study. If this not the case, I doubt the validity of such
> results.
> Regards,
> Sujith.
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Tsjerk A. Wassenaar, Ph.D.

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