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

Justin Lemkul jalemkul at vt.edu
Sun Sep 13 17:36:40 CEST 2015

On 9/13/15 11:26 AM, Zhongjin He wrote:
> 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 !

To override combination rule values, use a [nonbond_params] directive with the 
pre-computed LJ parameters for each pair for which you wish to use those values.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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