[gmx-users] Error note
gmelaugh01 at qub.ac.uk
Thu Feb 23 13:42:36 CET 2012
I saw this and had a question.
How important is it for a charge group to be neutral?
In one of my systems I model a solvent of crown ethers using an all atom
model. The smallest neutral unit comprises a CH2-O-CH2 (7 atoms). I have
used this as a charge group to and get no warnings.
Justin A. Lemkul wrote:
> 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
>> groups they belong to are within the cut-off distance, too large
>> groups can lead to serious cut-off artifacts.
>> For efficiency and accuracy, charge group should consist of a few
>> For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO,
> 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.
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