ELF-NCI

Post-treatment: scripts

VMD Tips

• ELF-NCI

  contact: R Chaudret

  Automatic analysis of ELF and NCI along a IRC

  Please, cite:

  N. Gillet, R. Chaudret, J. Contreras-Garcia, W. Yang, B. Silvi, J.-P.Piquemal, J. Chem. Theor. Comp. 8, 3993 (2012)

  Download Script

  Example

• Range.csh

  Selects interactions in terms of density

  Download Range.csh (NCIPLOT-1.0)

  NCIPLOT-3.0 adapted for Range.csh

• Range-sign.csh

  Selects interactions in terms of density×sign(λ₂)

  Download Range-sign.csh

• Range perl script

  Selects interactions by Nestor Jose Cubillan Acosta

  Download NCIRange

• Colored 2D plot

  contact: R A Boto

  Gnu model input for constructing a colored 2D plot like the example!

  

  Download model Gnuplot input

  Download instructions

• How to use VMD with NCI

Main Instructions for VMD

Detailed VMD instructions for NCI

You can also view them here (Thanks to Luciano T. Costa!)