Custom OPLS4 Settings Dialog Box

Set the directory that contains the desired custom OPLS4 force field. This force field is used for all subsequent jobs, until it is changed.

To open this dialog box, click the Ligand health button in the input FEP+ Panel.

Custom OPLS4 Settings Dialog Box Features

Use custom parameters from options

Select an option for the source of custom OPLS4 parameters. Once selected, the source is used within the current instance of the FEP+ panel until the panel is closed or the source is changed again.

  • Default custom parameter path—use the default path to the custom OPLS4 parameters, as set in the Force Field settings section of the Preferences Panel.

  • Text box and Browse button—enter the path to the parameters in the text box, or click Browse to navigate to the location. The path you select in the directory browser is entered into the text box. If the path does not point to a valid OPLS4 parameters directory, a warning is displayed.

Generate missing parameters with Force Field Builder option

Run the Force Field Builder to generate any missing force-field torsional parameters before running the FEP+ job.

Reset button

Reset the dialog box to its default settings, clearing all data.

Related Topics