<p dir="ltr">So how to deal with CO2 ～H2O interaction in GROMACS?<br><br></p>
<p dir="ltr">发自我的小米手机</p>
<div class="quote">在 2015年9月14日 上午12:38，"Vitaly V. Chaban" <vvchaban@gmail.com>写道：<br type='attribution'><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">CO2/H2O bonding is irreproducible using LJ only.<br><br><br></p>
<p dir="ltr">On Sun, Sep 13, 2015 at 12:36 PM, Justin Lemkul <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> wrote:</p>
<p dir="ltr">><br>
><br>
> On 9/13/15 11:26 AM, Zhongjin He wrote:<br>
><br>
>> Dera GMX user,<br>
>><br>
>><br>
>> I have simulated CO2 in water, using SPC/E for water, EPM2 model for CO2.<br>
>> I decide to use Lorentz-Berthelot mixing rule for H2O-H2O and CO2-CO2 LJ<br>
>> interaction parameters. But for CO2-H2O LJ interaction paramters, I do not<br>
>> want to use Lorentz-Berthelot mixing rule, instead, using the more<br>
>> accurate LJ papameters, which are fitted potential of CO2–H2O from the<br>
>> ab initio calculation results.<br>
>><br>
>><br>
>> I do not know how to set up this, could Non-bonded tabulated interactions<br>
>> in gromacs be able to set up this kind of interacions between CO2 and H2O?<br>
>> Thanks !<br>
>><br>
>><br>
> To override combination rule values, use a [nonbond_params] directive with<br>
> the pre-computed LJ parameters for each pair for which you wish to use<br>
> those values.<br>
><br>
> -Justin<br>
><br>
> --<br>
> ==================================================<br>
><br>
> Justin A. Lemkul, Ph.D.<br>
> Ruth L. Kirschstein NRSA Postdoctoral Fellow<br>
><br>
> Department of Pharmaceutical Sciences<br>
> School of Pharmacy<br>
> Health Sciences Facility II, Room 629<br>
> University of Maryland, Baltimore<br>
> 20 Penn St.<br>
> Baltimore, MD 21201<br>
><br>
> <a href="mailto:jalemkul@outerbanks.umaryland.edu">jalemkul@outerbanks.umaryland.edu</a> | (410) 706-7441<br>
> <a href="http://mackerell.umaryland.edu/~jalemkul">http://mackerell.umaryland.edu/~jalemkul</a><br>
><br>
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</blockquote></div>