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MSE 597G An Introduction to Molecular Dynamics
13 Nov 2008 | | Contributor(s):: Alejandro Strachan
The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...
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MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008 | | Contributor(s):: Alejandro Strachan
Interatomic potentials: pairwise potentials.
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MSE 597G Lecture 5: Interatomic potentials II
13 Nov 2008 | | Contributor(s):: Alejandro Strachan
Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.
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MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008 | | Contributor(s):: Alejandro Strachan
Reactive force fields,Parameterization of interatomic potentials
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MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations
12 Nov 2008 | | Contributor(s):: Alejandro Strachan
Thermostats and barostats,Linear methods for energy and force calculations,Coarse graining or mesodynamics,Validation and Verification.
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Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
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nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina
Simulated polymerization, equilibration, and characterization of molecular models
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Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.
04 May 2009 | | Contributor(s):: Baudilio Tejerina, George C. Schatz
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the...
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Phani Ravi Teja Nunna
https://nanohub.org/members/159739
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Polymatic: A Simulated Polymerization Algorithm
13 Mar 2013 | | Contributor(s):: Lauren Abbott, Coray Colina
Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based on a number of defined bonding criteria. It works in conjunction with a simulation package to...
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Practical Introduction to the BioMOCA Suite
23 Apr 2008 | | 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 the four subtools in the BioMOCA Suite.I do not cover in detail how the BioMOCA code works. If you are...
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Quasicontinuum Method
17 May 2012 | | Contributor(s):: Ron Earle Miller, Ellad B Tadmor
Coupled molecular statics and finite element simulation of deformation in crystalline solids
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Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
13 Nov 2008 | | Contributor(s):: Alejandro Strachan
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.
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Srinath Chakravarthy
https://nanohub.org/members/77396
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Theoretical Electron Density Visualizer
01 Jul 2008 | | Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.
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Thomas A Manz
Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...
https://nanohub.org/members/222347
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UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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Valence Shell Electron Pair Repulsion simulator
06 Dec 2009 | | Contributor(s):: Baudilio Tejerina
This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.
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Zanti Giuseppe
Ph.D. Physical Chemistry 2012
https://nanohub.org/members/152017
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[Illinois] Coarse-grained / Multiscale Simulation Software (NAMD)
19 Jun 2012 | | Contributor(s):: Emad Tajkhorshid
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