Temperature ramping in drude model

LAMMPS LAMMPS Beginners
1

Hii everyone,

I am trying to use drude model on a box of water. Through LAMMPS tutorials I understood the commands for NVT and NPT runs, but for energy minimization and temperature ramping I couldn’t find anything. I prepared input files for the energy minimization and temperature ramping (inc), though it’s not throwing any error, but I wanted to confirm if it’s possible or not.
Another thing in temperature ramping step I had set initial temperature to be 5K and final 300K, and the temperature in output file is around 4.8K only. I couldn’t understand this.

I have attached the input files. Please help me understand this.
Thanks,
Megha

final_converted-p.lmp (1.0 MB)
second.input (4.3 KB)

2

Your questions are very specific to the DRUDE package in LAMMPS. As so many features in LAMMPS, this is a contributed package and the expertise in using it correctly is not as common and for other parts of LAMMPS.

Since nobody has replied to your post so far, we have to assume that none of the people regularly looking to answer questions here know enough about apply Drude oscillator polarization. Thus my suggestion is to contact the authors of the DRUDE package. Their names and contact info should be listed either in the documentation or in a README file in the src/DRUDE folder or in the individual source files.