SIMONAPreprocessor
GMC Expert settings
Structure
D_GMC_ExpStruct.png


  • Add simulation box:
    Define a box in which your simulation should take place.
Cloner
D_GMC_ExpClone.png


Duplicate the input molecule
  • Random generate:
    Select maximum translation [A], maximum rotation [rad] and amount of your duplicates here. Click generate to add them to the list below.
  • Load from file
    You might want to load the information described above from a file. File syntax is: "%f %f %f %f %f %f %f".1-3: translation, 4-6: rot. axis, 7: rot. angle
Algorithm
D_GMC_ExpAlg.png


  • Metropolis Monte Carlo:
    "Normal" thermodynamic simulation
  • Generalized Multiple-Try Metropolis
  • Multi-Evulotionary Algorithm
  • Accept all criterion:
    Every step will be accepted



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