Grupo de Modelización y Diseño molecular
Dpto. Química Orgánica

Software developed by GMDM

    In this page you will find some computer programs in java developed in our research group that you can run freeware with your Web Browser.

    • CoNTub

      Algorithms for connecting two arbitrary carbon nanotubes (v1.0), and for building Y-junctions of three carbon nanotubes (v2.0).

    • QM-CNT-DB: Quantum Mechanics Carbon Nanotube DataBase.

      The aim of this project is to build a database with different properties (IR, NMR, electronic, geometrical, etc.) of carbon nanotubes (CNTs) obtained from Quantum Chemical calculations. (in construction!)).

    • 3JH,H Vicinal Coupling Constants Program

      This Java applet calculates the coupling constants between vicinals hydrogens of organic compounds, according to the Haasnoot, Leew and Altona equation.
      The calculations are performed from the geometries of PDB files, and it can also run multiple calculations from several molecules.
      In addition, it perfoms average 3JHH values of conformers according to the Boltzman populations.

imprimir  Print this page     |     imprimir Home