
Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology
20 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we describe the challenges in simulating water and introduce both explicit and implicit approaches. We also briefly describe protein structure, the Levinthal paradox, and...
https://nanohub.org/resources/4576

Molecular modeling of lipid bilayer edge and hybridMCMD method: Implementation and application
29 Apr 2008  Online Presentations  Contributor(s): Yong Jiang
Introduction to mixed lipid systems, Hybrid Monte Carlo and MD (atomistic) algorithm for mixed lipid systems
https://nanohub.org/resources/4473

Practical Introduction to the BioMOCA Suite
23 Apr 2008  Online Presentations  Contributor(s): David Papke
In this presentation, I describe how to use the online BioMOCA Suite. I explain how to prepare the .pqr input protein structure from a .pdb structure. I then explain in detail how to use each of...
https://nanohub.org/resources/4403

biomoca
14 Mar 2008  Tools  Contributor(s): Reza Toghraee, Umberto Ravaioli
Ion channel simulator
https://nanohub.org/resources/biomoca

Computational Nanoscience, Homework Assignment 4: HardSphere Monte Carlo and Ising Model
05 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this assignment, you will explore the use of Monte Carlo techniques to look at (1) hardsphere systems and (2) Ising model of the ferromagneticparamagnetic phase transition in twodimensions. ...
https://nanohub.org/resources/4134

Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers
05 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
We conclude our discussion of Monte Carlo methods with a brief review of the concepts covered in the three previous lectures. Then, the Kinetic Monte Carlo method is introduced, including...
https://nanohub.org/resources/4090

Computational Nanoscience, Lecture 9: HardSphere Monte Carlo InClass Simulation
20 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture we carry out simulations inclass, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one...
https://nanohub.org/resources/4067

Computational Nanoscience, Lecture 7: Monte Carlo Simulation Part I
15 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
The purpose of this lecture is to introduce Monte Carlo methods as a form of stochastic simulation. Some introductory examples of Monte Carlo methods are given, and a basic introduction to...
https://nanohub.org/resources/4044

Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we continue our discussion of Monte Carlo simulation. Examples from Hard Sphere Monte Carlo simulations based on the Metropolis algorithm and from Grand Canonical Monte Carlo...
https://nanohub.org/resources/4056

BioMOCA Suite
14 Feb 2008  Tools  Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
https://nanohub.org/resources/BMCsuite

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the...
https://nanohub.org/resources/4035

MIT Atomic Scale Modeling Toolkit
24 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
https://nanohub.org/resources/ucb_compnano

QWalk Quantum Monte Carlo Tutorial
15 Jun 2007  Tools  Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton, Ian Michael Rousseau
An accurate method to calculate the many body ground state of electrons
https://nanohub.org/resources/qwalk

Illinois Tools: MOCA
28 Mar 2007  Tools  Contributor(s): Mohamed Mohamed, Umberto Ravaioli, Nahil Sobh, derrick kearney
A 2D Fullband Monte Carlo (MOCA) Simulation of SOI Device Structures
https://nanohub.org/resources/moca

QuaMC2D
23 Feb 2007  Tools  Contributor(s): Shaikh S. Ahmed, Dragica Vasileska
Quantumcorrected MonteCarlo transport simulator for twodimensional MOSFET devices.
https://nanohub.org/resources/quamc2d

Materials Science on the Atomic Scale with the 3D Atom Probe
16 Nov 2006  Online Presentations  Contributor(s): George D. W. Smith
Some of the key goals of materials science and technology are to be able to design a material from first principles, to predict its behaviour, and also to optimise the processing route for its...
https://nanohub.org/resources/1973

demons
31 Oct 2006  Tools  Contributor(s): M. E. KlausmeierBrown, C. M. Maziar, P. E. Dodd, M. A. Stettler, Xufeng Wang, Gerhard Klimeck
Improved program consists of DEMON and SDEMON
https://nanohub.org/resources/demons

Homework for Monte Carlo Method: High field transport in Bulk Si
06 Jan 2006  Teaching Materials  Contributor(s): Muhammad A. Alam
This homework assignment is part of ECE 656 "Electronic Transport in Semiconductors" (Purdue University). It contains 10 problems which lead students through the simulation of highfield...
https://nanohub.org/resources/895

Review of Several Quantum Solvers and Applications
29 Aug 2005  Online Presentations  Contributor(s): Umberto Ravaioli
Review of Several Quantum Solvers and Applications
https://nanohub.org/resources/413

IWCE 2004 Held at Purdue
08 Feb 2005  Workshops
IEEE and NCN sponsored the 10th International Workshop of Computational Electronics at Purdue, October 2427, with the theme "The field of Computational Electronics  Looking back and looking ahead."
https://nanohub.org/resources/136