Search Results for "atomistic simulation"

...ESPResSo is controlled through Python, which makes it flexible for custom simulation setup and analysis. Its main value is giving soft matter researchers a versatile and extensible platform for studying many-particle systems beyond simple atomistic models.

LAMMPS is a large-scale classical molecular dynamics simulator for modeling atoms, molecules, coarse-grained particles, and other particle-based systems. It is designed for high-performance computing and can run efficiently on desktops, clusters, and supercomputers. The software is widely used in materials science, chemistry, physics, nanotechnology, soft matter, and computational engineering. It supports many interaction models, including pair potentials, many-body potentials, reactive...

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...

...The use of ANT.G may also be naturally extended to the computation of scanning tunneling spectroscopy and the simulation of scanning tunneling and electrostatic force microscopy.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The...

Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.

FFDev is a suite of utilities for the creation (and deployment) of custom force fields (interaction potentials) for atomistic simulation, derived wholly or in part from ab initio quantum chemistry calculations.

GAST-Viz is a toolkit allowing for the creation of OpenGL atomistic simulation applications using discrete element modeling methods. A number of sample applications are included.