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a question about ECHENDID package
Closed | Responses: 0
Dear sir / madam
I want to use ECHEMDID package, I tried ECM example in computers with different CPU numbers, but there is not any change in speed and it takes very long...
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
Change simulation box once in LAMMPS
I have the following problem:
I generate successfully in Polymer Modeler an initial configuration of PE (degree of polymerization 100, 26 chains) in a box of...
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
What are the Dreiding paramters for graphene ?
Closed | Responses: 1
I am using lammps to simulate PMMA-graphene composite system. I used polymer modeller to create the PMMA chains. I want to add the graphene sheet but I am not sure what...
when I runn with my own exe.lammps 3 minimize has done but at fix 1 all nvt temp 300.0 300.0 100.0 this error apear: ERROR: All pair coeffs are not set (../pair.cpp:175) I will be very thankfull.
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
Error message: Can’t find file log.lammps
I am trying to run a simple test example that I have run before, but all I get is an error message: "Can't find file log.lammps" ... Can't understand the equivalent command...
27 Mar 2014 | | Contributor(s):: Benjamin P Haley
Run LAMMPS by uploading a data file and command script.
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
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...
Can I request for multiple nodes when running LAMMPS on Nanohub?
The LAMMPS tool on Nanohub has two features – atomic slip stick simulator and polymer modeler. Is there a way to perform simulations on LAMMPS other than the above on NANOHUB....
LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator)
This page provides links to various nanoHUB resources related to LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator).
The Polymer Modeler tool, powered by LAAMPS, builds...
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