
Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
14 Aug 2017  Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan
Noncovalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

Fundamentals of Phonon Transport Modeling L1: Introduction
04 Jan 2017   Contributor(s):: Alan McGaughey, Xiulin Ruan
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

Fundamentals of Phonon Transport Modeling L2: MD Simulation, Green Kubo, Direct Method
04 Jan 2017   Contributor(s):: Xiulin Ruan, Alan McGaughey
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

Lecture 10: Non Equilibrium MD
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods

Lecture 9: Dynamic Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Time correlation functionsEinstein relationsGreenKubo relations

Lecture 8: Static Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Thermodynamic propertiesEntropic propertiesStatic structure

Lecture 7: Initialization and Equilibrium
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Initial positionsInitial velocitiesEvaluating equilibrium

Lecture 6: Neighbor Lists
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Saving simulation timeVerlet listsCell lists

Lecture 5: Boundary Conditions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

Lecture 4: Temperature Control
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Velocity scalingHeat bath/reservoirStochastic methods

Lecture 3: Integration Algorithms
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:General guidelinesVerlet algorithmPredictorcorrector methods

Lecture 2: Potential Energy Functions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntramolecular interactions (bond, angle, torsion)

Lecture 1: Basic Concepts
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology