[gmx-users] interaction potential parameters Between H2O And CO2
hzj1000 at 163.com
Sun Sep 13 17:26:53 CEST 2015
Dera GMX user,
I have simulated CO2 in water, using SPC/E for water, EPM2 model for CO2. I decide to use Lorentz-Berthelot mixing rule for H2O-H2O and CO2-CO2 LJ interaction parameters. But for CO2-H2O LJ interaction paramters, I do not want to use Lorentz-Berthelot mixing rule, instead, using the more
accurate LJ papameters, which are fitted potential of CO2–H2O from the ab initio calculation results.
I do not know how to set up this, could Non-bonded tabulated interactions in gromacs be able to set up this kind of interacions between CO2 and H2O?
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