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

[hzj1000 at 163.com]

Dear Vitaly V. Chaban,


It is not my purpose to  reproduce CO2+H2O<->H2CO3 in GROMACS. So I do not to consider this issue. Thanks!


hzj1000 at 163.com
 
From: Vitaly V. Chaban
Date: 2015-09-14 03:55
To: gmx-users
Subject: Re: [gmx-users] interaction potential parameters Between H2O And CO2
See the reactive force fields or cheap electronic-structure-based MD.
 
You will not be able to reproduce CO2+H2O<->H2CO3 in GROMACS.
 
 
 
 
 
 
On Sun, Sep 13, 2015 at 1:55 PM, hzj1000 <hzj1000 at 163.com> wrote:
 
> So how to deal with CO2 ～H2O interaction in GROMACS?
>
> 发自我的小米手机
> 在 2015年9月14日 上午12:38，"Vitaly V. Chaban" <vvchaban at gmail.com>写道：
>
> 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
> >
> > --
> > ==================================================
> >
> > 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
> > http://mackerell.umaryland.edu/~jalemkul
> >
> > ==================================================
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