Tags: molecular simulations

Resources (1-20 of 28)

  1. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  2. LAMMPS Data-File Generator

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

    The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms

  3. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models

  4. Polymatic: A Simulated Polymerization Algorithm

    13 Mar 2013 | | Contributor(s):: Lauren Abbott, Coray Colina

    Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based on a number of defined bonding criteria. It works in conjunction with a simulation package to...

  5. [Illinois] Molecular Dynamics Software (NAMD)

    19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid

  6. [Illinois] Coarse-grained / Multiscale Simulation Software (NAMD)

    19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid

  7. [Illinois] Coarse-grained and Multiscale Modeling of Biological Systems

    19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid

  8. [Illinois] Molecular Dynamics

    19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid

  9. Quasicontinuum Method

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

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

  10. Valence Shell Electron Pair Repulsion simulator

    06 Dec 2009 | | Contributor(s):: Baudilio Tejerina

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

  11. Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.

    04 May 2009 | | Contributor(s):: Baudilio Tejerina, George C. Schatz

    This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...

  12. MSE 597G Lecture 4: Interatomic potentials I

    14 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Interatomic potentials: pairwise potentials.

  13. MSE 597G An Introduction to Molecular Dynamics

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...

  14. Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

  15. MSE 597G Lecture 5: Interatomic potentials II

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.

  16. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Reactive force fields,Parameterization of interatomic potentials

  17. MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Thermostats and barostats,Linear methods for energy and force calculations,Coarse graining or mesodynamics,Validation and Verification.

  18. Northwestern University Initiative for Teaching Nanoscience

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

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

  19. Theoretical Electron Density Visualizer

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

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

  20. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | | Contributor(s):: Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming year.