Set Custom Parameters Location Dialog Box

Specify the location of the OPLS custom parameters to be used with the current project.

To open this dialog box: click the Tasks button and browse to Project Table and Project Operations → Set Project Force Field Location.

  • Using
  • Features
  • Additional Resources

Using the Set Custom Parameters Location Dialog Box

This dialog box allows you to change the custom OPLS4 or OPLS5 force field that is used by a project. You can switch between different custom force fields as many times as you like, within a project. The last one chosen is saved as the project default. If you open a different project, you can choose from the custom parameter sets used in the previous project for the current project. There is also a global default, used if the project does not have a custom parameter set chosen. The global default is set under Force Field settings in the Preferences Panel, and can also be set in this dialog box.

Set Custom Parameters Location Dialog Box Features

Location option menu

Select the desired location from this option menu. The default is the location stored with the project, if it exists, or the global default if no location is set for the project.

The menu contains a list of the most recent locations used in the current Maestro session in any project, including the location for the current project. It also contains a Browse item, which opens a directory selector to choose a location that is not on the menu. The global default appears on the menu only if there is not a location currently chosen for the project.

The choice of location is stored with the project when you click OK. This location is used for the project when you open the project in any Maestro session.

The text below the menu reports whether the chosen location is the global default or a project-specific choice.

A warning is displayed below the menu to the right if the chosen directory no longer exists (for example it was deleted), or if it does not contain valid force-field parameters. The warning has a tooltip that describes the issue in more detail and the action to be taken. In addition, a information dialog box opens:

  • If the directory does not exist, the dialog simply reports that the directory is missing. On closing the dialog, the choice of location reverts to the previous project setting, and the invalid item is removed from the menu.

  • If the directory exists but does not contain valid force-field parameters, an information dialog box opens with a detailed explanation. You can continue with this choice, but you must take action to provide valid parameters in this location (by running the Force Field Builder—click Customize to open the Force Field Builder - OPLS4/OPLS5 Panel).

Manage defaults link

Manage default settings for the parameter location. The items are only available if the choice of location is not the global default.

  • Set as Global Preference—Set the current choice of location as the default for all projects. This setting is synchronized with the Force Field settings in the Preferences Panel. This option is unavailable for application panels that are started from the command line (i.e. outside Maestro).
  • Clear Project Setting—Clear the choice of location for the current project and use the global default. The location stored with the project is cleared. This item is only available if the location chosen is the one that is saved with the project. The location is still available on the option menu as the most recently used location.
Customize button

Set up custom parameters. Opens the Force Field Builder - OPLS4/OPLS5 Panel.

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