[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

More information about the gromacs.org_gmx-users mailing list