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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
