Glide WS Docking—Advanced Options Dialog Box
Edit Glide WS parameters for the ensemble selected in the Glide WS - Docking panel. This panel is not intended for general use, as the parameters shown here are already optimized in the model generation.
To open this panel, click Advanced Options in the Glide WS - Docking panel.
- Features
- Additional Resources
Advanced Options Dialog Box Features
- Ensemble text box
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This text box shows the identity of the ensemble selected in the Glide WS - Docking panel.
- Ensemble table
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This table lists the Glide WS parameters for each receptor in the ensemble. You can edit table cells by double-clicking or right-clicking and choosing Edit value. Edited values are displayed in bold. To reset values for one or more rows to their original (unedited) values, select the rows, then right-click and choose Reset selected. The parameters that are given in the table are listed below. These parameters are already optimized in the model, so adjustments should be done with great care.
Reference
OFFSET Protein reorganization energy estimate in kcal/mol. This value can be made negative, but it should be positive. WATREF Water displacement parameter. HR Water displacement parameter. COUL Use an alternative form of scoring function for highly charged binding sites, with a parameter for the function. By default it is not used. When set, a value of -2.0 is recommended. KEYWORDS Add the specified keywords to the input file. - Reset button
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Reset all values to their original values. To reset values for one or more rows, select the rows, then right-click and choose Reset selected.