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.
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
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
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
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.