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1-D Chain Dispersions
01 Sep 2011 | | Contributor(s):: Nicholas Roberts, Greg Walker
1-D Chain of atoms, bases and layers to produce phonon dispersion
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2d Ideal Gas Molecular Dynamics
01 Sep 2011 | | Contributor(s):: Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
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Active Learning Workflow for MPCAs
14 Mar 2021 | | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan
Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures
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Atomic Stick-Slip
09 Nov 2009 | | Contributor(s):: Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stick-slip friction
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Atomistic Polymer Workflow Notebook
19 Oct 2017 | | Contributor(s):: Benjamin P Haley
Run PolymerModeler and nuSIMM tools to create atomistic polymer systems
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BioMOCA Suite
04 Feb 2008 | | Contributor(s):: David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
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Coarse Graining of Crystalline Cellulose
29 Jul 2016 | | Contributor(s):: Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri
Bio-inspired Crystalline Nano-Cellulose coarse graining toolkit
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Crack Propagation Simulation
06 Aug 2014 | | Contributor(s):: hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
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Crystalline Cellulose - Atomistic Toolkit
17 Jul 2013 | | Contributor(s):: Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Crystalline Cellulose - Atomistic Toolkit
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Focused Ion Beam Molecular Dynamics
01 Dec 2017 | | Contributor(s):: Joshua Michael Stout, Sixian Jia
3-D Molecular Dynamics Simulation of a Gallium FIB on Silicon
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FunUQ for MD
24 Jun 2018 | | Contributor(s):: Sam Reeve, Alejandro Strachan
Functional uncertainty quantification for molecular dynamics
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Gas Diffusion Coefficient in Metal Organic Frameworks
22 Feb 2019 | | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz
Calculates gas self diffusion coefficient in metal organic frameworks
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Glass transition temperature notebook
22 May 2017 | | Contributor(s):: Benjamin P Haley, Lorena Alzate-Vargas
Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook
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Graphene Nanopore Drilling
26 Feb 2018 | | Contributor(s):: Jae Hyun Park, Darren K Adams, Narayan Aluru
Drilling a nanopore in graphene by Si-nanoparticle bombardment
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High Entropy Alloy Melting Point Calculation
19 Feb 2020 | | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan
Calculate melting point of high entropy alloys through phase coexistence method
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Ions in Nanoconfinement
06 Dec 2017 | | Contributor(s):: Kadupitige Kadupitiya, Nasim Anousheh, Suresh Marru, Fox, Geoffrey C., Vikram Jadhao
The Ions in Nanoconfinement app empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
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LAMMPS
27 Mar 2014 | | Contributor(s):: Benjamin P Haley
Run LAMMPS by uploading a data file and command script.
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LAMMPS Data-File Generator
01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms
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LAMMPS driver tool for potential calibration
15 Feb 2019 | | Contributor(s):: Saaketh Desai, Alejandro Strachan
Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.
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LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)
17 Nov 2019 | | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam
Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations