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.
Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
14 Aug 2017 | Presentation Materials | Contributor(s): Hanjing Xu, Pradeep Kumar Gurunathan
Non-covalent 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...
Structure-Force Field Generator for Molecular Dynamics Simulations
07 Aug 2017 | Presentation Materials | 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...
Fundamentals of Phonon Transport Modeling L1: Introduction
04 Jan 2017 | Presentation Materials | 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 | Presentation Materials | Contributor(s): Xiulin Ruan, Alan McGaughey
Lecture 10: Non Equilibrium MD
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Calculating transport coefficient
Lecture 9: Dynamic Properties
Time correlation functions
Lecture 8: Static Properties
Lecture 7: Initialization and Equilibrium
Lecture 6: Neighbor Lists
Saving simulation time
Lecture 5: Boundary Conditions
Periodic boundary conditions
Minimum image distance
Lecture 4: Temperature Control
Lecture 3: Integration Algorithms
Lecture 2: Potential Energy Functions
Embedded atom model
Intra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
What is MD
Basic concepts and terminology