
Molecular Dynamics Showcase
06 Jul 2013   Contributor(s):: Michael McLennan, ChenYu Li, john stone, Aleksei Aksimentiev, George A. Howlett
View interesting features of a molecular dynamics trajectory file

Molecular Dynamics Showcase Builder
09 Nov 2015   Contributor(s):: Michael McLennan, Nicholas K Kisseberth, George A. Howlett, Jim Slopsema, Aleksei Aksimentiev, ChenYu Li
Tool to create showcases for the Molecular Dynamics Showcase viewer.

Molecular Dynamics Simulation of Displacement Cascade in Molybdenum
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...

Molecular Exploration Tool
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.

Molecular Workbench: An Interface to the Molecular World
25 Jun 2006   Contributor(s):: Charles Xie
The Molecular Workbench software is a free, opensource modeling and authoring program specifically designed for use in science education. Powered by a set of realtime molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and...

MSE 498 Lesson 10: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 11: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 12: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 13: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 14: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 15: MD
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

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...

MSE 597G Lecture 1: Classical Mechanics
11 Nov 2008   Contributor(s):: Alejandro Strachan
Basic physics: classical mechanics

MSE 597G Lecture 2: Statistical Mechanics I
11 Nov 2008   Contributor(s):: Alejandro Strachan
Basic physics: statistical mechanics.

MSE 597G Lecture 3: Statistical Mechanics II
14 Nov 2008   Contributor(s):: Alejandro Strachan
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008   Contributor(s):: Alejandro Strachan
Interatomic potentials: pairwise potentials.

MSE 597G Lecture 5: Interatomic potentials II
13 Nov 2008   Contributor(s):: Alejandro Strachan
Embedded atom model for metals,Three body terms for semiconductors: StillingerWeber,Electrostatics and Covalent interactions.

MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008   Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials

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.

MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008   Contributor(s):: Alejandro Strachan