Tags: molecular simulations

Tools (1-8 of 8)

  1. BioMOCA Suite

    14 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj

    Simulates ion flow through a channel.



    29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.


  3. MIT Atomic Scale Modeling Toolkit

    24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling


  4. Northwestern University Initiative for Teaching Nanoscience

    20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.


  5. Quasicontinuum Method

    24 May 2012 | Tools | Contributor(s): Ron Earle Miller, Ellad B Tadmor

    Coupled molecular statics and finite element simulation of deformation in crystalline solids


  6. Theoretical Electron Density Visualizer

    07 Jul 2008 | Tools | Contributor(s): Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.


  7. UV/Vis Spectra simulator

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.


  8. Valence Shell Electron Pair Repulsion simulator

    09 Dec 2009 | Tools | Contributor(s): Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.