Tags: molecular simulations

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  1. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  2. How to create two element input file for Aluminum (Al) and Silicon carbide (SiC).

    Q&A|Closed | Responses: 1

    The tool is very useful for the generation of input script for the LAMMPS file. The tool uses the atomic masses of the individual crystal to generate the input structure. 

    How we...


  3. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...


  4. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments


  5. Dibya Prakash Rai


  6. 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

  7. Abdullah Arafat


  8. Phani Ravi Teja Nunna


  9. Marius Stan


  10. Zanti Giuseppe

    Ph.D. Physical Chemistry 2012


  11. Hina Fakirabhai Badgujar


  12. 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

  13. Andrew Ferguson


  14. 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...

  15. Srinath Chakravarthy


  16. Jimmy Mangalam


  17. [Illinois] Molecular Dynamics Software (NAMD)

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

  18. Michele Visciarelli

    '''7/2004''': Maturità scientifica (High School Degree) from "Liceo Scientifico Gregorio RIcci Curbastro", Lugo (RA).'''12/2007''': Bachelors Degree in Electrical Engineering from "Alma Mater...


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

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

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

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