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AtomSim Description

A collection of interfaces to forcefield-based simulators for calculating a variety of phenomena

AtomSim is a collection of interfaces to forcefield-based simulators for calculating a variety of phenomena, from MD to Monte Carlo, for atomistic systems. At a scripting level, it is a collection of python wrappers to well-known engines such as General Utility Lattice Program (GULP) or MMTK. At a GUI level it is a web-deployable Java interface. It is used extensively in larger web framworks such as the Virtual Neutron Facility (VNF), but it can also be accessed as a stand-alone application.

Features:

* Atomic structure / symmetry editor
* Bundled library of forcefields including the Universal ForcefField (UFF)
* Forcefield creator with over 50 types of potentials (experimental)
* Shell model and QM/MM integration capable
* Electrostatics / ewald summation options panels
* Many runtypes panels available: Energy, Optimization, Fitting, Phonons, MD, Monte Carlo, Structure Prediction, Reaction Transition Point Identification
* Job queue and settings serializer

Additional workflow features in VNF:

* Database of uploadable materials
* Viewer
* Database of jobs
* Database of forcefields
* Two remote clusters on which to run calculations
* Collaboration tools to load and use calculations of others
* Analysis of phonons and md trajectories

o Density Of States (DOS)
o Velocity autocorrelation function
o S(Q,E)
o S(Q)
o Elastic Incoherent Structure Factor (EISF), and more

* Simulation of neutron scattering spectrum from S(Q,E) scattering kernel

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AtomSim User Reviews

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