[gmx-users] Error note
nagramya at gmail.com
Thu Feb 23 12:47:49 CET 2012
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.
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