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 <hzj1...@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" <vvcha...@gmail.com>写道： > > CO2/H2O bonding is irreproducible using LJ only. > > > On Sun, Sep 13, 2015 at 12:36 PM, Justin Lemkul <jalem...@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 > > > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > http://mackerell.umaryland.edu/~jalemkul > > > > ================================================== > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
