Custom Atom Charges Dialog Box
Specify the property to be used for defining the atomic partial charges and the atoms to which these charges are applied.
To open this dialog box, click Custom Charges in the Force Field Dialog Box
- Features
- Additional Resources
Custom Atom Charges Dialog Box Features
- Use custom charges option
- Charge property option menu
- Apply to atoms text box and Select Atoms button
- Use custom charges option
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If you want to use partial charges for atoms other than the charges specified by the force field, select this option, and specify the property that defines the charges and the atoms to which the charges should be applied, as described below.
- Charge property option menu
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Select the charge property to use from this option menu. The default, charge1, is the Maestro partial charge property, which usually contains the OPLS force-field charges, but if you have performed a Jaguar ESP charge calculation, this property contains these charges. Charges calculated by Jaguar with other algorithms are also available as charge properties, and other properties such as Monomer Charges are available.
- Apply to atoms text box and Select Atoms button
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Enter the ASL expression for the atoms that you want to apply the charge property to, or click Select Atoms to open the Atom Selection Dialog Box and specify the atoms for application of the charge property. The text box is filled in when you click OK in the Atom Selection dialog box.