[gmx-users] interaction potential parameters Between H2O And CO2
Vitaly V. Chaban
vvchaban at gmail.com
Sun Sep 13 18:37:44 CEST 2015
CO2/H2O bonding is irreproducible using LJ only.
On Sun, Sep 13, 2015 at 12:36 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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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