Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
Lecture 3: Integration Algorithms
05 Jan 2010 | | Contributor(s):: Ashlie Martini
Topics:General guidelinesVerlet algorithmPredictor-corrector methods
Lecture 3: simulation details and coarse grain approaches
out of 5 stars
09 Jan 2008 | | Contributor(s):: Alejandro Strachan
The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches (where mesoparticles describe groups of atoms) focusing on recent advances in theory that enable...
Lecture 4: Temperature Control
Topics:Velocity scalingHeat bath/reservoirStochastic methods
Lecture 5: Boundary Conditions
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance
Lecture 6: Neighbor Lists
Topics:Saving simulation timeVerlet listsCell lists
Lecture 7: Initialization and Equilibrium
Topics:Initial positionsInitial velocitiesEvaluating equilibrium
Lecture 8: Static Properties
Topics:Thermodynamic propertiesEntropic propertiesStatic structure
Lecture 9: Dynamic Properties
Topics:Time correlation functionsEinstein relationsGreen-Kubo relations
Lectures on Molecular Dynamics Modeling of Materials
Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly...
Martensitic transformations with molecular dynamics
21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to:Describe the atomistic process of martensitic, solid-solid phase transitionsCompare different martensitic alloys,...
Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
01 Feb 2007 | | Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique...
31 Mar 2008 | | Contributor(s):: Sanket S Mahajan, Ganesh Subbarayan, Xufeng Wang
Code to perform Molecular Dynamics (MD) Simulations
MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012 | | Contributor(s):: Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nano-scale confined geometries, and interface thermal resistance between simple liquids and solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...
MD simulations of shock loading
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
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | | Contributor(s):: Alejandro Strachan
Guest lecturer: Alejandro Strachan.
Melting via molecular dynamics simulations
10 Mar 2015 | | Contributor(s):: Alejandro Strachan
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You can visualize the atomic configuration as the temperature is increased and after melting. From the...
Melting with molecular dynamics
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to:Understand the process of melting at atomic scalesIdentify effects of surfaces and specimen sizeDescribe differences...
24 Jul 2006 | | Contributor(s):: Kunal Shah, Patrick Chiu, jing xu, Susan Sinnott
Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.
MiniMol: Minimal Molecular Simulation Tool
18 Mar 2011 | | Contributor(s):: Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.
MIT Tools for Energy Conversion and Storage
13 Sep 2009 | | Contributor(s):: Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner
Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials