Version-6.py: Difference between revisions
No edit summary |
No edit summary |
||
| Line 18: | Line 18: | ||
The 3rd File Generated: label_dic.txt, c1c2c3.txt (By hand) | The 3rd File Generated: label_dic.txt, c1c2c3.txt (By hand) | ||
Each specie is given a name (Number label) during calculation, For example, Glycerol (831) | Each specie is given a name (Number label) during calculation, For example, Glycerol (831) the first structure which has 8 H and 3 O atoms. | ||
If there are four isomers with formula of C3H7O3, then they are named as 731, 732, 733, and 734. | |||
After Finishing 269 structures' geometry calculation, add their energies to species_list.txt, and we get label_dic.txt | After Finishing 269 structures' geometry calculation, add their energies to species_list.txt, and we get label_dic.txt | ||
Revision as of 13:32, 10 February 2017
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
This Script Generates Glycerol Decomposition Network and Complete Intermediates
How to use it : python version-6.py
The 1st File Generated: species_list.txt :
Lables, Structures, Formula, Number_H, Number_O
The 2nd File Generated: reaction_list.txt:
Lables(IS), Structures(IS), Lables(FS1), Structures(FS1), Lables(FS2), Structures(FS2), Bond_Type, Formula(IS), Formula(FS)
The 3rd File Generated: label_dic.txt, c1c2c3.txt (By hand)
Each specie is given a name (Number label) during calculation, For example, Glycerol (831) the first structure which has 8 H and 3 O atoms.
If there are four isomers with formula of C3H7O3, then they are named as 731, 732, 733, and 734.
After Finishing 269 structures' geometry calculation, add their energies to species_list.txt, and we get label_dic.txt
Lables, Structures, Formula, Number_H, Number_O, Number label, E_No_ZPVE, E_ZPVE
c1c2c3.txt contains C1, C2, and C3 species' energies.
Lables, E_No_ZPVE, E_ZPVE
The 4th File Generated: reaction_energy.txt
The 5th File Generated: selected_reactions.txt
The 6th File Generated: filtered_reactions.txt