eFF_simulation_of_proton_motion_in_H2

Published: 24 July 2023| Version 1 | DOI: 10.17632/hrnj8m65pm.1
Contributors:
Kirill Migdal,

Description

Here you can find three directories containing similar files for three different proton energies (10, 60, and 120 keV). The files used by LAMMPS: in.h2 (task parameters), data.conf.$i.h2 (supercells). Python scripts: sp_rw_v2.0.py (stopping power), hero_cut.py (to cut *.traj file for faster further treatment), and all 3 files in ./traj_container subdirectory (calculation of a spectrum). Examples: dissipath.dat (calculated total stopping power), dissipath_list.dat (drop of the proton energy with the path).

Files

Steps to reproduce

1) Run LAMMPS compiled with USER-EFF package using the parameter file (in.h2) and one of the three supercells (data.conf.(1-3).h2)); Do it for many different proton positions. 2) python sp_rw_v2.0.py and collect an array of dissipath_list.dat files to exclude stong proton-proton collisions. 3) python hero_cut.py to prepare an array of h2.traj.$j files where $j is a number of snapshots produced by the eFF run. 4) python full_KE_tstest_4S.py and other two *.py files in the traj_container subdirectory to obtain the files for the primary spectra (total tranferred, total kinetic, and classical kinetic energies). These files also should be gathered for many proton runs.

Institutions

Moskovskij fiziko-tehniceskij institut, Vserossijskij naucno-issledovatel'skij institut avtomatiki imeni N L Duhova

Categories

Input/Output, Data Processing

Licence