Hi Justin 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. Cheers Gavin 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 >> 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 > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
