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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
This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.
20 Jul 2017 | | Contributor(s):: Joseph Anderson
Simulate molecular dynamics using LAMMPS as well as an addition electrochemical force field (EChemDID)
Structure-Force Field Generator for Molecular Dynamics Simulations
01 Aug 2017 | | 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 principle simulations of large molecules are still not possible because the high computational time...
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
LAMMPS structure generator
01 Nov 2016 | | Contributor(s):: Benjamin P Haley
Convert a molecular structure file to a LAMMPS data file with force field parameters
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
27 Mar 2014 | | Contributor(s):: Benjamin P Haley
Run LAMMPS by uploading a data file and command script.
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...
28 Jun 2010 | | Contributor(s):: Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties
09 Nov 2009 | | Contributor(s):: Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stick-slip friction