[gmx-users] interaction potential parameters Between H2O And CO2

Zhongjin He 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?
Thanks !

Best wishes!

Zhongjin HE






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