[gmx-users] Help about Table.xvg

[kun jiao]

Thanks, David. I look into this file, and I know I need to set vdwtype =
user in *.mdp file.
 But I still don't know how to set [ nonbond_parms ] in force field file,
 which relate this table.xvg with two atoms type.
This is my force field file. Could you tell me how to modify it to specify
CH3 CH3 interaction as vdw potential in table.xvg

-----------------------------------------------------------------------
[ defaults ]
1       1
[ atomtypes ]
;name     mass     charge ptype  c6           c12
;
  CH3    14.0000    0.000  A 2.36400e-03 1.59000e-06


[ nonbond_params ]
  ; i    j    func    c6           c12
  CH3   CH3     1 2.36400e-03  1.59000e-06
----------------------------------------------------------------------------------------------

On 12/1/05, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> kun jiao wrote:
>
> > Dear, Gromacs Community,
> >     I am a new user of Gromacs. In my project I need to implement a
> > very complicate vdw potential. I read the gromacs manual which said I
> > need to prepare a table.xvg file.
> > But I have no idea how this file looks like, and how to relate it with
> > top file ( how to specify nonbond_params ). Could anyone give me an
> > example, such as table.xvg, *.top,  *.itp ?.
>
>
> in share/top you will find 6-12 etc. tables.
> Basically you need
> x fc(x) fc"(x) fd(x) fd"(x) fr(x) fr"(x)
> fc(x) will be multiplied by charges
> fd(x) by dispersion constant (C6)
> fr(x) by repulsion constant (C12)
>
> > Any suggestion is appreciate:)
> >
> > Regards,
> > Kun
> >
> >------------------------------------------------------------------------
> >
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>
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
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