[gmx-users] Fatal error: Force field inconsistency: 1-4 interaction

[David van der Spoel]

On Tue, 2004-02-24 at 13:47, Markus O Kaukonen wrote:
> Dear All,
> 
> Got message with 'mdrun' (pdb2gmx and grompp where fine, no warnings)
> 
> >Fatal error: Force field inconsistency: 1-4 interaction parameters for
> >atoms 11-14 not the same as for other atoms with the same atom type
> 
> 1) What does this mean?
>    Has it only to do with 1-4 parameters defined in ffgmx2nb.itp ?
> >   [ pairtypes ] ; THESE ARE 1-4 INTERACTIONS
> >  ; i    j func         cs6          cs12
> >   CC   ZS    1 0.23402E-02   0.33740E-05
> > ...etc...
> 
> Or has it something to do with proper dihedrals???
No, it's pairs. Have you overwritten parameters for CC ZS in the 
[ pairs ]
section?

In that case it is better to do it elsewhere. Alternatively, add 
ZS CC
with the same params as well...

> 
> I use ffgmx2 force field.
> 
> 2) Could somebody check whether the index numbering in the error message
>    above starts from 1 for both
>    atoms (here 11 and 14) or does it start from 0 or be a mixture of
>    those?

Could be either, but probably from one.
> 
> Best confused wishes, Markus
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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