The msi2lmp.exe tool change the charges to positive

Hello lammps-users ,

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.

Dongbo Wang

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1.car (631.6K, 无限期)
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1.data (373.0K, 无限期)
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1.mdf (667.6K, 无限期)
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You are using the - ignore flag. Why? This will skip unrecognized atom types and may be the reason for your issue.

Axel

Hello lammps-users ,

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.

but they are NOT negative in the .car or the .mdf files. msi2lmp doesn’t change them. the problem is on your side.

axel.