AtenFeatures

From BlueObelisk

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