Search Results for "lammps windows"

atomes is a Free (Open Source) cross-platform software licensed under the terms of the Affero GPL v3+ license. 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...

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...

This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the...

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...

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). It is distributed as open-source software.

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.