7.1 Charges & Potential | ![]() |
With this dialog, it's possibile to assign the atom types and the atomic charges. To open it, select Charge & Pot. from the main menu.
Check and select the Force Field type if
you want fix the atom types for molecular mechanics calculations. To assign the atomic
charges, you must check Charges and select the method. Press Fix to
calculate the atom types and/or the charges, othewiese press Cancel to close the
dialog window. Clicking on the button , it's possible to modify the parameters of the selected
template/data file through the MiniEd:
Please remember to save the changes in order to activate the modifications. The Force Field combo box is populated scanning the ..\VEGA\Data directory every time that the diaolog is opened. If a new templete is added (click here for more information) and VEGA is running, you must close and reopen the dialog to refresh the list.