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The configuration editor

The configuration editor can be started with the ``Edit'' or ``New'' buttons. Using the ``Edit'' button, the configuration of selected variables is loaded, and those variables will be replaced when applying the new configuration.

The editor window offers links to online documentation, as well as helpers to write correct configuration files.

As a first step, the most useful helper is the collection of template files. Some parameters that must be supplied are indicated by the symbol @. Colvar templates can be inserted at the beginning of the configuration, whereas ``component'' templates define basis functions that belong inside a colvar block. Templates are indented using 4 spaces per level to indicate their position in the nested structure of the configuration: general options, colvars and biases at level 0, bias and colvar parameters like components at level 1, component parameters such as atom groups at level 2, and atom group parameters at level 3.

The next helper buttons allow importing atom selections from VMD, either typing a VMD atom selection text, by copying the selection of an existing graphical representation, or by inserting the list of atoms currently labeled in VMD using the ``Pick atom'' feature. Atom selections should be inserted within an atom group block, within a component block (such as distance). By default atom selections are preceded with a comment line marking them as auto-updating. This instructs the Dashboard to update the list of atoms whenever the configuration is applied, that is, when it is edited, when the file is loaded by the Dashboard, or when changing the VMD molecule linked to Colvars. This is useful when working across systems with different atom numberings, but topologies that make the relevant atom groups identifiable using VMD selection texts. Special fields (O, B, and user) may be used, as well as atom positions (e.g. z > 0). If the selection text is modified manually, the atom list will be updated when applying the new configuration. This auto-updating behavior can be disabled by removing the special comment line or altering the keywords ``auto-updating selection''.

Note that atom lists are not auto-updated:

  1. when changing frame within the same molecule (animating a trajectory);
  2. when the configuration is read by the Colvars module outside of VMD (eg. within an MD engine).

The ``Insert labeled...'' button combined with the selection box allows for inserting components matching VMD's geometry measurements: Bonds (distances), angles, and dihedrals. Hidden labels are not used for inserting components.


next up previous contents index
Next: Plotting and visualizing collective Up: The Colvars dashboard Previous: Loading / Saving configuration   Contents   Index
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