[gmx-users] Problems with CO2-water simulation

[sujithkakkat .]

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.