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All Categories (41-60 of 78)

1. Spectral Phonon Relaxation Time Calculation Tool Based on Molecular Dynamics

   07 Aug 2017 | Contributor(s):: Divya Chalise, Tianli Feng, Xiulin Ruan

   Thermal conductivity is an important material property which affects the performance of a wide range of devices from thermoelectrics to nanoelectronics. Information about phonon vibration modes and phonon relaxation time gives significant insight into understanding and engineering...

2. Structure-Force Field Generator for Molecular Dynamics Simulations

   Online Presentations | 07 Aug 2017 | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan

   Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...

3. Glass transition temperature notebook

   Tools | 22 May 2017 | Contributor(s):: Benjamin P Haley, Lorena Alzate-Vargas

   Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook

4. Vacancy Formation Energy with MD

   Tools | 03 May 2017 | Contributor(s):: Sam Reeve, Alejandro Strachan

   Calculate vacancy formation energy with molecular dynamics and various atomic interaction models

5. Stacking Fault Energy Demo

   Tools | 15 Dec 2016 | Contributor(s):: Martin Hunt

   Demonstration: Stacking Fault Energy Calculation Notebook

6. Change simulation box once in LAMMPS

   Q&A|Closed | Responses: 1

   Dear all,

   I have the following problem:

   I generate successfully in Polymer Modeler an initial configuration of PE (degree of polymerization 100, 26 chains) in a box of...

   https://nanohub.org/answers/question/1844

7. LAMMPS structure generator

   Tools | 01 Nov 2016 | Contributor(s):: Benjamin P Haley

   Convert a molecular structure file to a LAMMPS data file with force field parameters

8. OpenKIM Explorer

   Tools | 09 Jun 2015 | Contributor(s):: Dan Karls, Benjamin P Haley, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor

   Run interatomic potentials from the OpenKIM Repository in LAMMPS

9. Coarse Graining of Crystalline Cellulose

   Tools | 29 Jul 2016 | Contributor(s):: Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri

   Bio-inspired Crystalline Nano-Cellulose coarse graining toolkit

10. 

    Michael Worku

    https://nanohub.org/members/150665

11. MD simulations of shock loading

    Tools | 11 Jun 2015 | Contributor(s):: edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan

    Use MD simulation to study shocks in various materials including metals and energetics

12. Molecular Exploration Tool

    Tools | 01 Aug 2014 | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

13. 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

14. Nanomaterial Mechanics Explorer

    Tools | 30 Jun 2015 | Contributor(s):: Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan

    Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions

15. when I runn with my own exe.lammps 3 minimize has done but at fix 1 all nvt temp 300.0 300.0 100.0 this error apear: ERROR: All pair coeffs are not set (../pair.cpp:175) I will be very thankfull.

    Q&A|Closed | Responses: 1

    https://nanohub.org/answers/question/1589

16. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

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

    Simulated polymerization, equilibration, and characterization of molecular models

17. 

    Brenden William Hamilton

    PhD student in Materials Engineering at Purdue with a focus in shock response of materials and energetic materials. Current works include energy localization and transport, as well as...

    https://nanohub.org/members/121311

18. MSE 498 Lesson 10: MD

    Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

19. MSE 498 Lesson 11: MD

    Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

20. MSE 498 Lesson 12: MD

    Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...