Search Results for "lammps"

...atomes is a toolbox developed to analyze, to visualize and to create/edit three-dimensional atomistic models. atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg.

ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics...

...PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. The MMP file format was extended and integrated into all three software applications. http://www.nanoengineer-1.net http://www.ime.unicamp.br/~martinez/packmol/ http://lammps.sandia.gov/

These scripts demonstrate the ability of one-dimensional formulations to reproduce the axial strain field of tensile single-walled carbon nanotubes (SWCNTs). The LAMMPS scripts return the molecular mechanics solution for some armchair and zigzag SWCNTs, while the Matlab scripts compute the numerical solution of a one-dimensional integro-differential tensile rod by B-spline finite elements. By using the proper set of nonlocal parameters, it is possible to correctly capture size and chirality effects observed in the axial strain profile computed with molecular mechanics. ...

Jazz, a scientific research tool, is a new python wrapper for LAMMPS implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in the package. The anharmonic character of the normal modes is calculated via the Monte Carlo-based moments approximation as is described in Yang Gao and Murray Daw, Modeling and Simulation in Materials Science and Engineering (2014).

Creating a complex model for Lammps is a headache for someone like me! A python written script, createSimulationBox.py, is created to make the pre-processing easier. If you are familiar with Lammps well, it will be so handy; if you are newbie, don't worry, because it only has 6 commands. Moreover, the models(element, molecules like water) are coded in the program, and you are free to contribute your model into this simulationBox creator!

Provide a simple way of creating models for molecular dynamics simulation. Especially for LAMMPS.

PyKMC is a work in progress on-the-fly kinetic Monte Carlo package. It currently allows for automatic defect-decomposition, lattice minimisation, NEB and String saddle point calculations and RAT transition searches - using LAMMPS or LBOMD.

A mechanical coupled QM/MM approach developed in C++. The current software is compatible with VASP, TB, Xmd, Paradyn, LAMMPS and Quantum Espresso.

Create nanocrystalline samples for molecular dynamics simulation using lammps, the sample shape and grain shape can be various.