While running my simulation, I encounteredd a warning that system charge is not neutral net charge is 0.15 so can anyone guide me where the mistake is I’m using a pcff.frc forcefield file. Is that forcefield file’s charges are causing the issue or anything else?
Thanks in advance.
LAMMPS is simply summing the q value of every atom to generate
the error message. You can check that yourself in the data
file you are reading into LAMMPS, which has the q values listed
for each atom. If some tool created that data file from pcff.frc
it may have also assigned the charges.