Description

All Categories (21-40 of 78)

1. LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

   27 Nov 2019 | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam

   Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

2. Is there a way to add voronoi/atom compute to lammps?

   Q&A|Closed | Responses: 2

   I am trying to monitor the average stress on each atom as a graphene sheet gets pulled apart. I planned on doing this by dividing the force on each atom by the volume of the atoms. However the...

   https://nanohub.org/answers/question/2147

3. Polyvalent Nanoparticle Binding Simulator

   Tools | 16 Apr 2019 | Contributor(s):: Nilsson, Lauren, JCS Kadupitiya, Vikram Jadhao

   Simulates the binding of ligand-decorated nanoparticles to cell membrane driven by ligand-cell-receptor attraction

4. Melting point simulation using OpenKIM

   Tools | 22 Mar 2019 | Contributor(s):: Martin Hunt, Alejandro Strachan, Saaketh Desai

   Computes melting point using a coexistence technique using interatomic potentials from OpenKIM

5. Jupyter Examples

   Tools | 19 Mar 2019 | Contributor(s):: Martin Hunt

   Users Manual and Examples for Jupyter

6. Structural Analysis for Molecular Dynamics Trajectories

   Presentation Materials | 03 Mar 2019 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

   This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

7. LAMMPS driver tool for potential calibration

   Tools | 24 Feb 2019 | Contributor(s):: Saaketh Desai, Alejandro Strachan

   Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

8. 

   Rajmohan Muthaiah

   https://nanohub.org/members/222059

9. Nanoparticle Assembly Lab

   Tools | 28 Jan 2019 | Contributor(s):: Nicholas Brunk, JCS Kadupitiya, Masaki Uchida, Douglas, Trevor, Vikram Jadhao

   Simulate assembly of nanoparticles into aggregates in physiological conditions.

10. Tabulting potencial LAMMPS

    Q&A|Closed | Responses: 1

    Hi,

    I have a potential for a molecule which depends on (r, theta, phi), also at different part cell has different variable, is it possible to tabulate such potential in...

    https://nanohub.org/answers/question/2105

11. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    Presentation Materials | 06 Dec 2018 | Contributor(s):: Gyuchul Park, Alejandro Strachan

    Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...

12. FunUQ for MD

    Tools | 22 Oct 2018 | Contributor(s):: Sam Reeve, Alejandro Strachan

    Functional uncertainty quantification for molecular dynamics

13. Simulation based Thermal Design Framework for Accelerated Structure exploration (STEDFAST)

    Tools | 09 Aug 2018 | Contributor(s):: Prabudhya Roy Roy Chowdhury, Adam Sandor Garrett, Colleen Reynolds, Xiulin Ruan

    Perform a genetic algorithm to optimize superlattice structures.

14. LAMMPS Structure Analysis Toolkit

    Tools | 01 Aug 2018 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    Perform structural analysis on trajectories in LAMMPS dump format

15. Ions in Nanoconfinement

    Tools | 22 Dec 2017 | Contributor(s):: Kadupitige Kadupitiya, Nasim Anousheh, Suresh Marru, Fox, Geoffrey C., Vikram Jadhao

    The Ions in Nanoconfinement app empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

16. a question about ECHENDID package

    Q&A|Closed | Responses: 0

    Dear sir / madam

    I want to use ECHEMDID package, I tried ECM example in computers with different CPU numbers, but there is not any change in speed and it takes very long...

    https://nanohub.org/answers/question/1987

17. LAMMPS Data-File Generator

    Tools | 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

18. Atomistic Polymer Workflow Notebook

    Tools | 19 Oct 2017 | Contributor(s):: Benjamin P Haley

    Run PolymerModeler and nuSIMM tools to create atomistic polymer systems

19. Electrochemical Simulation

    Tools | 20 Jul 2017 | Contributor(s):: Joseph Anderson

    Simulate molecular dynamics using LAMMPS as well as an addition electrochemical force field (EChemDID)

20. Mechanics of Crystalline Nano Cellulose Nanofilm

    Tools | 06 Jul 2017 | Contributor(s):: Joshua Leonardo, Mehdi Shishehbor, Pablo Daniel Zavattieri

    Simulation of tensile tests on your own Crystalline Nano Cellulose structures.