I find a bug in msi2lmp.exe tool. This tool change the charge in my system to positive, but it should be negetive in car file. The car file and the data file attached. I use the tool msi2lmp.exe version 3.9.8. And I use the command ./msi2lmp.exe 1 -class I -frc cvff.frc -ignore -nocenter -s 50 50 50 > data.lammps . Could you give me a proper tool ? Thanks in advance.