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What is new in NCIPLOT?

NCIPLOT enables graphical visualization of NCI in molecules.

NCIPLOT computes density and reduced density gradient (RDG) on a grid and provides Gaussian-format cube files and VMD scripts for the direct visualization of the results. It can be run using either SCF densities (wfn input files) or promolecular densities (xyz input files), which makes it applicable to large biosystems.

If you use this program, please cite us as:

  • Erin R. Johnson, Shahar Keinan, Paula Mori-Sanchez, Julia Contreras-Garcia, Aron J. Cohen, and Weitao Yang, J. Am. Chem. Soc. 2010, 132, pp 6498-6506.
  • J. Contreras-Garcia, E. R. Johnson, S. Keinan, R. Chaudret, J-P. Piquemal, D. N. Beratan, and W. Yang. J. Chem. Theory Comput. 2011, 7, pp 625-632.

What is new in NCIPLOT-4.n?

  • NCI integrals for quantification
  • Accelerated code with multigrids
  • New input formats (wfx)
  • NCIPLOT-4.n versions

    Important: Use of version 4.2 is recommended. Two bugs for advanced users have been detected in version 4.0:*
  • Instabilies for small grids detected
  • Concatenated range integrals are not additive
  • *Thank you Erna Wieduwilt for pointing them out!

    These bugs are fixed in version 4.2:

  • Parallelisation induced small inestabilities in the integrals which have been fixed
  • Sum over concatenated ranges uses exactly the same doamin division so that integrals are additive
  • Other programs, types of calculation, versions

    Several programs are now available depending on your type of calculation (and even from experimental densities). Please check: