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