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  1. Lecture 7: Molecular Dynamics Simulation: Calculating Non-bounded Interactions in Real Space

    Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen

    This lecture discusses details about how to calculate non-bounded interactions in real space.

  2. Lecture 6: Molecular Dynamics Simulation: Common Force Field Forms

    Online Presentations | 25 Jul 2024 | Contributor(s):: Ming Chen

    This lecture introduce a type of approximated potential energy function: force fields. A set of common function forms used for simulating molecular systems are discussed. 

  3. Gibbs Adsorption Simulator

    Tools | 10 Oct 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the adsorption of gases using Gibbs ensemble

  4. NPT Simulator

    Tools | 29 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate density and total energy of gas molecules using NPT ensemble

  5. Adsorption Energy Calculator

    Tools | 23 Aug 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Calculate the total energy of adsorbates as they move around a metal organic framework

  6. Mixed Gas Adsorption Calculator

    Tools | 28 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    This tool calculated the average adsorption of a gas mixture

  7. VLE Simulator

    Tools | 14 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates the vapor liquid equilibrium of the first five Alkanes

  8. Gas Adsorption Calculator

    Tools | 11 Jun 2019 | Contributor(s):: Julian C Umeh, Thomas A Manz

    Simulates gas adsorption onto metal organic frameworks

  9. Gas Diffusion Coefficient in Metal Organic Frameworks

    Tools | 28 May 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

  10. 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...

    https://nanohub.org/members/222347

  11. What are the Dreiding paramters for graphene ?

    Q&A|Open | Responses: 1

    Hi,

    I am using lammps to simulate PMMA-graphene composite system. I used polymer modeller to create the PMMA chains. I want to add the graphene sheet but I am not sure what bond_coeff,...

    https://nanohub.org/answers/question/1596