AtomSim is specially designed as a collection of interfaces to forcefield-based simulators.
The software can be used for 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.
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The software simulates an atomistic simulation, generating all the trajectories from the initial state.
The simulations are started by a set of input parameters.
The simulation is then run, gathering the data on the generated trajectory.
Finally, all the data is gathered and stored, ready for the user to analyze and use.
AtomSim can be used as a standalone package, as a web application, or as an integrated package in a web framework.
All AtomSim features are supported: Energy terms, data saving, analysis tools, etc.
For more information, see atomsim.org.
Using AtomSim, users can get a complex simulation started in about a minute.
Using AtomSim, users can perform advanced analysis on the trajectories.
AtomSim has the following features:
Energy terms.
Visualization.
Data saving.
Analysis tools.
Simulation output.
System Description:
AtomSim is the only software that uses Gromacs as its standard engine.
However, it provides a web GUI that makes it possible to integrate with other Gromacs engines.
It can even be used as a standalone package (no need for Gromacs, simply install atomsim and run it).
AtomSim is fully distributed and can be deployed with a minimal set of dependencies on any system.
It can be used from a browser or a standalone application with no installation required.
AtomSim integrates with many data saving solutions to make it easy for users to visualize the data in any standard analysis tool.
AtomSim is an open-source, free software, and it is available for a wide variety of platforms:
HTML/WebAssembly application
Java application, cross platform
Javascript and Java Nodes, Linux and MacOS
.NET application, Windows
Python application, Linux and MacOS
JavaScript application, Linux
Exchange data with other AtomSim users
There are a few ways to share data with other AtomSim users:
Use the AtomSim forum
Create a.zip file containing the trajectories, and use the zipped files as-is.
Have a look at the AtomSim Zipped Exchange list
Compatible software:
Note:
The Gromacs Python API must be installed on the client computer where the simulation is performed.
If no G
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– MD simulation: AtomSim-MD is a python module that handles all MD operations. It implements GULP and VMD style interfaces, i.e. it is highly extensible to other interfaces such as CharmM/T.
– Monte Carlo: AtomSim-MC implements interfaces to GULP and MMTK based codes such as MCGULP.
– Collective Dynamics: AtomSim-CD has interfaces to Atomistic/Monte Carlo dynamics: Interfaces to molecular dynamics (MD) engines and to classical Monte Carlo (MC) codes.
– AtomSim-MMTS is a collection of command line utilities that can be used as a stand-alone tool. It can be used with GULP, MMTK and qmc++/CCMC.
– AtomSim-SG is a standalone application that interfaces with atomistic simulations based on the sG simulation package.
The AtomSim has been released under the GNU General Public License, and documentation is available.
Installation
———
– AtomSim requires Python 2.5 or later. It can be installed as a package, so it can be kept up to date from the Python package manager.
– The latest version of AtomSim can be found at:
The release can be downloaded as an installer, or using Git::
You should be able to find the installers for Linux and Windows at:
– The AtomSim-MMTK package can be installed as a package, so it can be kept up to date from the Python package manager. It can also be installed from a Git repository.
– The latest version of AtomSim-MMTK can be found at:
The release can be downloaded as an installer, or using Git::
You should be able to find the installers for Linux and Windows at:
– The
What’s New In AtomSim?
AtomSim allows a user to run molecular dynamics (MD), Monte Carlo (MC), or Langevin dynamics (LD) simulations, as well as using advanced non-bonded intermolecular forcefields and temperature-based parametrisations.
It is designed to be easy to use, while still being able to do the hard work behind the scenes.
AtomSim contains various scripting interfaces, the most commonly used of which is JIM, which allows you to use Python and Fortran to control the simulation.
In addition to this, AtomSim provides a Java interface, which is designed to be easy to use for smaller problems, but which also allows a great deal of flexibility for more complex problems.
AtomSim is also capable of running simulations with Monte Carlo (MC) or Langevin dynamics (LD) thermodynamics.
AtomSim allows the user to constrain simulations with restrictions, such as fixed bond lengths or fixed volumes.
The user can also set constraints to certain atoms in a simulation, which allows the user to force the system to do something useful (by over-constraining the system, it is sometimes possible to lock into a specific configuration and run a simulation).
External links
Category:Molecular dynamics software
Category:Protein dynamics
Category:Molecular modelling
Category:C++ libraries
Category:Free simulation softwareQ:
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System Requirements For AtomSim:
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Mac OSX v10.6 or higher
Internet Explorer 8 or Firefox 3.6.16 or higher
Audio Output Device:
Use your computer’s default or set of sound cards for the game, i.e. don’t mix the sound out with an external device.
PlayStation 3 Sound Card or XBOX360
Additional Notes:
If you want to change the Sound font, click on Options, and then scroll to the bottom.
If you want to
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