[gmx-users] 1-4 interaction between X and Y at distance 1.804 which is larger than 1-4 table size 1.800 nm.

[Justin A. Lemkul]

TJ Mustard wrote:
> 
> 
> Hi all,
> 
>  
> 
> We have been running a lot of simulations on protein ligand 
> interactions, and my settings/setup/mdp files worked great for one 
> system. Then when we moved to a larger and more complicated system we 
> started getting mdrun 1-4 interaction errors in our MD. 
> 
>  
> 
> We are running with heavyh and have correctly made our ligands with 
> acpype and edited to have heavyh.
> 
> Same setup as our smaller simpler model, but keep getting these:
> 
>  
> 
> Warning: 1-4 interaction between X and Y at distance 1.804 which is 
> larger than 1-4 table size 1.800 nm.
> 
>  
> 
> The jobs will continue on and finish but we are worried about the error 
> that could be included with these errors.
> 
>  

Is this related to the other issue we're discussing?  If so, please do not 
double-post, especially if you're including different information in different 
threads.  It becomes a nightmare to try to keep track of.

That particular error is usually not a good sign.  Normal, stable simulations 
should not give such an error.

-Justin

> 
>  
> 
> Any help would be appreciated. Also I can attach my mdp files.
> 
>  
> 
> Thank you,
> 
> TJ Mustard
> Email: mustardt at onid.orst.edu
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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