[gmx-users] Error note

[Justin A. Lemkul]

RAMYA NAGA wrote:
> Dear friends,
> iam getting this note while doing pressure coupling of protein-ligand 
> complex. can anybody help me how to handle this??
> 
> 
>  The largest charge group contains 11 atoms.
>   Since atoms only see each other when the centers of geometry of the charge
>   groups they belong to are within the cut-off distance, too large charge
>   groups can lead to serious cut-off artifacts.
>   For efficiency and accuracy, charge group should consist of a few atoms.
>   For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.
> 

The error message explains what is wrong and how it should be fixed.  Charge 
groups should be small.  You have one that is very large.

-Justin

-- 
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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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