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shihab2196

convert_bond_to_specfile

shihab2196
Dec 29th, 2023 (edited)
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  1. # -*- coding: utf-8 -*-
  2. """
  3. Author: Shihab Ahmed
  4. Created on Fri Dec 29 03:59:16 2023
  5. """
  6.  
  7. import magnolia.MD_Converter as mdc
  8. import numpy as np
  9.  
  10. directory = r'C:\Users\arup2\OneDrive - University of California Merced\Desktop\LAMMPS\Antioxidants\ABCDE\D\D_300_O2\Production\1000K'
  11.  
  12. for sim in ['\\Sim-1','\\Sim-2','\\Sim-3']:
  13.     filename  = 'bonds.reaxc'
  14.     bondfile = directory+sim+'\\'+filename
  15.     atomsymbols = ['H','C','O']
  16.    
  17.     for cutoff in np.array(range(35,80,5))/100:
  18.         print(sim,cutoff)
  19.         mdc.bond_to_speciecfile(bondfile, atomsymbols, cutoff)
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