[gmx-users] adding Buckinham potential

David van der Spoel spoel at xray.bmc.uu.se
Thu Jul 25 20:45:04 CEST 2002


On Thu, 25 Jul 2002, David L. Bostick wrote:

>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

This is correct, you can not mix LJ and Buckingham, because it is not
supported by neeighbourseaching algorithms etc.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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