[gmx-users] adding Buckinham potential

[David L. Bostick]

Hi again,

I added only one Buckingham interaction between an atom named GR and water
oxygen , OW.  I then looked at the tpr file using gmxdump for the
buckingham potential to see if it was read, and I can't seem to find it.
IN the itp file I added one more [ nonbond_params ] tag .. it looked like:

[ nonbond_params ]
  ; i    j    func    A           B         C6
   GR    OW     2   41.86       20.0    0.00

I get the previously mentioned warning in during grompp and I can't find
the interaction in the gmxdumped readable form of the tpr file.  Can
someone help me with this?

Thanks in advance,
David

-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
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On Thu, 25 Jul 2002, David L. Bostick wrote:

>
> Hello ,
>
> I get a warning when trying to include a Buckingham potential in a topology
> where the default is LJ.  As long as I have made sure all interactions have
> been included, can I ignore this warning from grompp:
>
> WARNING 1 [file "gridnb.itp", line 23]:
>   Trying to add BuckingHam while the default nonbond type is LJ (SR)
> Excluding 3 bonded neighbours for DPP 128
> Excluding 1 bonded neighbours for SOL 3655
> Excluding 1 bonded neighbours for GRD 7938W
>
> Thanks,
> David
>
> -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
> David Bostick					Office: 262 Venable Hall
> Dept. of Physics and Astronomy			Phone:  (919)962-0165
> Program in Molecular and Cellular Biophysics
> UNC-Chapel Hill
> CB #3255 Phillips Hall				dbostick at physics.unc.edu
> Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
> =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
>
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