eFF_simulation_of_proton_motion_in_H2
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