Search Results for "lammps"
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Showing 19 open source projects for "lammps"
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atomes
Analysis, visualization, edition of 3D atomistic models
...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. -
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ERmod
Approximate solvation free energy calculator
...The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER. -
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
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... -
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Molecular Dynamics Studio
Molecular Dynamics Cell Construction
...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/ -
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry.... -
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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. ...
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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).
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sphrheo
SPH add-on to LAMMPS for the rheology of Non-Newtonian liquids
This package comprises a set of add-ons to the popular LAMMPS molecular dynamics software to study the rheology of Non-Newtonian liquids with moving boundaries. Licensed under the GPL, this software is free to use and reproduce under the same terms. It is simple to install and extend. At the current stage, it provides libraries for strain-rate dependent viscosity, a dynamic stress model (Rolie-Poly), and the inclusion of colloidal particles in a viscoelastic solvent. -
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createSimulationBoxForLammps
create complex simulation box for lammps
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! -
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polarized_lammps
polarized lammps developed
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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.
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A mechanical coupled QM/MM approach developed in C++. The current software is compatible with VASP, TB, Xmd, Paradyn, LAMMPS and Quantum Espresso.
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This project aims at providing a user package for the molecular dynamics software LAMMPS, which allows the complete simulation to run on a GPU. Additional information and svn access to "bleeding etch" code can be found on the project website below.
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Create nanocrystalline samples for molecular dynamics simulation using lammps, the sample shape and grain shape can be various.
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