[gmx-users] charge groups

[Erik Lindahl]

Hi,

Dallas is right - 203 would be an insanely large charge group and  
almost certainly cause _major_ artefacts. Even ~10 atoms is a stretch,  
so the 32-bit integers we use for bit flags should be fine.

Cheers,

Erik

On Feb 10, 2005, at 11:11 PM, Dallas Warren wrote:

> max #atoms in a charge group : 203 > 32 !!!
>  so far i cannot fix this problem. could you
>  give some hint how to deal with ?
>
>  I recall reading on this list that the limit for the number of atoms  
> in a charge group is 32, and that error seems to be saying you have  
> 203!  Solution is reduce the size of the charge group, chop it up into  
> more standard units, which is typically only 2,3,4,5 from my  
> experience.
>
>  Catch ya,
>
>
> Dr. Dallas Warren
> Lecturer
> Department of Pharmaceutical Biology and Pharmacology
>  Victorian College of Pharmacy, Monash University
>  381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> ----------------------------------------------------------------------- 
> ---
> When the only tool you own is a hammer, every problem begins to  
> resemble a nail.
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