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  • atom-pairs with no VDW interaction(s) - iRASPA Community
    Warnings are produced for undefined VDW pairs If you want to get rid of the warnings you can define these VDW potentials explicitly (by listing them as 'none' if they do not need any VDW interaction) Adsorption of H2, N2 and H2O in IRMOF-1 have been run respectively The atom-pairs with no VDW interactions appeared in the output file
  • RASPA – iRASPA
    Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems, and visualization
  • Jorgensen parameter, spliting, Octahedral vs tetrahedral . . .
    continuing the first lacture on cristal field theory: geometry # of ligand affect Δo, Δo from Jorgensen parameter, d-orbital spliting in tetrahedral, spine
  • RASPA2 examples Basic 14_Molecule_Properties_MD . . . - GitHub
    You signed in with another tab or window Reload to refresh your session You signed out in another tab or window Reload to refresh your session You switched accounts on another tab or window
  • Spin Pairing Energy - Chemistry LibreTexts
    Electron pairing determining the direction of spin depends on several laws founded by chemists over the years such as Hund's law, the Aufbau principle, and Pauli's exclusion principle An overview of the different types laws associated with the electron pairing rules
  • Very beginner question - iRASPA Community
    Pay attention to the cut-off defined in the simulation input as well as if there are tail corrections applied to the potential In force_field def you explicitly define interactions (meaning you'd have to define C-C, C-O, C-H, etc )
  • Distribution curves for compliance to Jorgensens ‘Rule of . . .
    The findings revealed that 81% of the compounds met Lipinski's rule of five, indicating good oral bioavailability The drug-likeness criteria were taken into account, with percentages ranging





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