[gmx-users] 1-4 interaction error

Mark Abraham Mark.Abraham at anu.edu.au
Wed Mar 28 16:04:15 CEST 2007

sonali priyadarshini wrote:
> hi,
> i get an error "1-4 interaction between 3367 and 3378 at distance 1.374 
> which is larger than the 1-4 table size 1.000 nm" while trying to 
> perform simulation with the melanin binding complex - 1f9b. I am able to 
> perform grompp step with steep and conjugate but whenever i try it out 
> with md it gives the error and consequently the box crashes.everytime i 
> try to run the mdrun step it gives the same error and the box explodes. 
> I want to know exactly what does the 1-4 interaction mean and why this 
> error is caused.

If you were to have searched the mailing list archives, you would have 
seen many questions of this type. This means that there is something 
wrong with your structure - either insufficiently minimized, or a broken 
topology, or heating the system inappropriately.


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