Introduction

Aten provides a clean graphical user interface allowing the intuitive editing and creation of input coordinates for computational chemistry / physics codes. It allows periodic (i.e. condensed) and non-periodic (i.e. gas-phase) models and systems to be created either from scratch or from existing coordinate files. Molecular mechanics forcefields of standard functional forms may be loaded and used to minimise existing systems or create (through Monte Carlo techniques) new multi-component configurations. Periodic systems may be stretched, scaled, and repeated, and symmetry operators applied. Molecular dynamics trajectories may be loaded, viewed, frames edited, and properties calculated.

Extensible support for the input and output of data is provided through 'filters' - dynamically-parsed plain-text files that describe in a simple way the format of data to be read / written, including binary files. In this way, support for almost any current computational code may be added in to Aten, encompassing model files and trajectories amongst other aspects.

Aten also provides a clear and comprehensible scripting language which may be used to control all functions of the code.

Please Note: This is beta software. It's stable but functionality might be sketchy in some areas. Your feedback is appreciated!

Long Feature List

View

Stick, tube, sphere, scaled spheres or an arbitrary mix
Orthographic and perspective projections
Colour atoms by element, charge, or force
Hide selections of atoms
Visualise sequences of coordinates as trajectory movies
Save bitmap images of current view
Visualisation of grid data as surfaces
Add glyphs (e.g. cubes, ellipsoids, tetrahedrons) linked to atoms in models

Edit

Edit periodic and non-periodic systems
Rotate, translate, and position atoms or selections of atoms
Calculate or remove bonding within model, selection, or molecule type
Replicate, scale, and pack (with standard crystallographic symmetry operators) periodic models in three dimensions
Draw and bond atoms

Create

Randomly add molecules to create disorded systems
Create multi-component mixtures and interfaces
Add molecules into new cells or old cells around the existing content
Define regions and restrict specific components to these regions

Import / Export

Define filters to allow import and export of almost any data format available
Simple keyword-based input / output / format commands, including loops and logical tests
Applies to models, trajectories, and surface import/export, and forcefield expression export

Calculate

Energies and forces of systems from supplied forcefield descriptions
Calculate intermolecular energies between sets of molecules
Minimise system energy w.r.t. coordinates with standard or user-defined forcefields
Radial distribution functions between user-defined sites on specific molecule types
Three-dimensional probability distributions between user-defined sites on specific molecule types

Forcefields

Bond, angle, torsion, van der Waals and electrostatic terms available
Direct coulomb sum and Ewald method treatment for electrostatic energies / forces
Chemically-intuitive and human-readable atom typing language for the description of atom types

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