[gmx-developers] [Fwd: Warnings/ Selection of Nonbonded potential.]

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 27 16:34:11 CET 2002

On Wed, 27 Feb 2002, Mehmet Suezen wrote:

> Problem:  After appling  following command
>   $ > ./grompp_d -f silica_ttam10ps.mdp -p silica_ttam2108MOD.top
>                  -c 108CONFIG2773.gro -o test.tpr
>  - Warnings generated as
>      Trying to add LJ (SR) while the default nonbond type is BuckingHam
>  - Only correct parameters passed in selection of BuckingHam.
>  - This warning appeared in  src/kernel/toppush.c
>    (in function push_nbt statement if(ftype != nb_funct) )
>    Seemingly ftype and nb_funct are not equal.
I think you will have to edit grompp too... The check you found should be 
removed, but then it is important to have the Buckingham and LJ separated, 
so before you go into convparm to convert the parameters to a different 
format you probably have to rearrange them such that the default type 
comes first and the other after that. To keep it somehow comprehensible, I 
suggest you work towards having a full Bham matrix and a full LJ matrix.

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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