Tags: molecular simulations

Tools (1-8 of 8)

  1. BioMOCA Suite

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

    Simulates ion flow through a channel.

    http://nanohub.org/resources/BMCsuite

  2. CNDO/INDO

    09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

    http://nanohub.org/resources/CNDO

  3. MIT Atomic Scale Modeling Toolkit

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

    Tools for Atomic Scale Modeling

    http://nanohub.org/resources/ucb_compnano

  4. Northwestern University Initiative for Teaching Nanoscience

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

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

    http://nanohub.org/resources/nuitns

  5. Quasicontinuum Method

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

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

    http://nanohub.org/resources/qcmethod

  6. Theoretical Electron Density Visualizer

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

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

    http://nanohub.org/resources/tedvis

  7. UV/Vis Spectra simulator

    04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

  8. Valence Shell Electron Pair Repulsion simulator

    06 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.

    http://nanohub.org/resources/vsepr