The Forcefields panel handles the management of forcefield files, creation of Patterns, and generation of energy expressions, and also provides tools for the geometry minimisation of models.

Forcefields Panel

Manage Group

Manage Group

All forcefields currently loaded in Aten are listed here. The selected item in the list indicates the current forcefield.

Open

Load an existing forcefield into Aten. Long-pressing reveals the recent files list.

Remove

Remove the current forcefield, disassociating it from any models.

Edit

Allows editing of the current forcefield in the Forcefield Editor.

Assign

Assigns the current forcefield to the current model, meaning that it will be used in forcefield-related tasks in preference to any other loaded forcefields.

Calculate Group

Calculate Group

Minimise

Perform energy minimisation (with respect to geometry) on the current model using the currently-selected algorithm. Long-pressing exposes minimisation options, including choice of algorithm to employ and the related convergence criteria.

Energy

Calculate and print a decomposition of the energy of the current model.

Forces

Calculate the forces of the atoms in the current model.

Patterns Group

Patterns Group

Create

Automatically create a pattern definition for the current model, determining basic molecular species in the model and their repeat count.

Clear

Clear any defined patterns from the current model.

List

List any defined patterns for the current model

Default

Assign the default (1*N) pattern to the current model, replacing any previos definition.

Expression Group

Expression Group

Type

Perform atom typing on the current model, using the current (or associated) forcefield, and the current pattern definition. If a pattern definition is not already in place for the current model, one will be created automatically.

Describe

Attempt to create a full energy expression for the current model, using the current (or associated) forcefield, and the current pattern definition. If a pattern definition is not already in place for the current model, one will be created automatically. Functions depending on energy calculation cannot proceed until a full energy expression is in place.

Export

Export the energy expression for the current model.

Clear

Clear the current energy expression from the current model.

Test

XXX Not yet implemented.