[gmx-users] Error note

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 23 13:16:27 CET 2012

> 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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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