[gmx-users] interaction potential parameters Between H2O And CO2
hzj1000 at 163.com
Mon Sep 14 08:26:38 CEST 2015
Thanks for you reply. I have set up it
[ nonbond_params ] ; i j func sigma epsilon OW_ice CZ 1 0.31156 0.293002 OW_ice OZ 1 0.30297 0.532092 HW_ice CZ 1 0.28142 0.299728 HW_ice OZ 1 0.21942 0.392318
From the GROMACS manual, I find for [ nonbond_params ], func 1 means using LJ and func 2 means using Buckingham.
In my case, LJ is used. But I am a little confused that whether sigma and epsilon are directly used in [ nonbond_params ]
or 4* epsilon*sigma^6 and 4* epsilon*sigma^12 are used in [ nonbond_params ]?
At 2015-09-13 23:36:29, "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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