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11 Jul 2011 | Tools | Contributor(s): Calvin J Mwesigwa, Ashlie Martini
Simulate movement of simple molecules over a 2D potential energy landscape due to external forcing using the Frenkel-Kontarova model
Protein Contact Maps
22 Oct 2010 | Tools | Contributor(s): Benjamin Rafferty, Zachary Carl Flohr, Ashlie Martini
Create and view protein contact maps and distance maps.
Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction
12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on...
Lecture 10: Non Equilibrium MD
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods
Lecture 9: Dynamic Properties
Topics:Time correlation functionsEinstein relationsGreen-Kubo relations
Lecture 8: Static Properties
Topics:Thermodynamic propertiesEntropic propertiesStatic structure
Lecture 7: Initialization and Equilibrium
Topics:Initial positionsInitial velocitiesEvaluating equilibrium
Lecture 6: Neighbor Lists
Topics:Saving simulation timeVerlet listsCell lists
Lecture 5: Boundary Conditions
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance
Lecture 4: Temperature Control
Topics:Velocity scalingHeat bath/reservoirStochastic methods
Lecture 3: Integration Algorithms
Topics:General guidelinesVerlet algorithmPredictor-corrector methods
Lecture 2: Potential Energy Functions
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
13 Nov 2009 | Presentation Materials | Contributor(s): Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology
09 Nov 2009 | Tools | Contributor(s): Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stick-slip friction
Short Course on Molecular Dynamics Simulation
11 Oct 2009 | Courses | Contributor(s): Ashlie Martini
This set of ten presentations accompanied a graduate level course on Molecular Dynamics simulation. The specific objective of the course (and the presentations) is to provide:1. Awareness of the opportunities and limitations of Molecular Dynamics as a tool for scientific and engineering...
Forced Protein Unfolding
01 Jun 2009 | Tools | Contributor(s): Ashlie Martini, Benjamin Rafferty, Zachary Carl Flohr
Molecular dynamics simulation of forced protein unfolding