The folder contains the basic files to reproduce the MD simulation of the diffusion lifetime studies of H2O2 and OH.
20 files in this archive
- 01_Diffusion_Lifetime/00_file_overview.txt
- 01_Diffusion_Lifetime/data.h2o-noneq
- 01_Diffusion_Lifetime/figure_05_Diff_coeffs_H2O_OH_H2O2.txt
- 01_Diffusion_Lifetime/h2o2/
- 01_Diffusion_Lifetime/h2o2/data.h2o_eq
- 01_Diffusion_Lifetime/h2o2/figure06_Lifetime_100h2o2_all_temp.txt
- 01_Diffusion_Lifetime/h2o2/figure06_Lifetime_different_conc_300K.txt
- 01_Diffusion_Lifetime/h2o2/h2o2.mol
- 01_Diffusion_Lifetime/h2o2/in.h2o2_input
- 01_Diffusion_Lifetime/h2o2/protein2013.ff
- 01_Diffusion_Lifetime/h2o2/Species_Analysis_300K_100H2O2.txt
- 01_Diffusion_Lifetime/in.water
- 01_Diffusion_Lifetime/oh/
- 01_Diffusion_Lifetime/oh/data.h2o_eq
- 01_Diffusion_Lifetime/oh/figure06_Lifetime_100oh_all_temp.txt
- 01_Diffusion_Lifetime/oh/figure06_Lifetime_different_conc_300K.txt
- 01_Diffusion_Lifetime/oh/in.oh_input
- 01_Diffusion_Lifetime/oh/oh.mol
- 01_Diffusion_Lifetime/oh/protein2013.ff
- 01_Diffusion_Lifetime/oh/Species_Analysis_300K_100OH.txt