Drude package (polarizer tool) problem

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1

Hi I’m Junbeom Cho from Korea. I’m studying molecular dynamics and have just started using LAMMPS. I got a question about “polarizer tool” to run Drude oscillator simulations.

I would like to proceed with the simulation by referring to “8.6.7. Tutorial for Thermalized Drude oscillators in LAMMPS” in the LAMMPS documentation. By way of explanation, the following command is used to convert non-polarizable data files into polarizable data files.

polarizer -q -f *.dff data.lmp data-p.lmp

But I do not know where to write this command. In input file or at terminal? I failed both trials. Please let me know the proper way.

Thank you.

2

the polarizer tool is a python script that is located in the tools/drude folder of the LAMMPS source distribution. you have to execute it from the command line window, not the LAMMPS input. it actually is called polarizer.py. doing “python polarizer.py …” should work.

axel.