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Electrostatic Moments Computation

This tool is usefull to perform the computation of electrostatic dipoles or quadripoles from a molecule or a selection of atoms within the molecule. On the dialog window is always given the actual charge of the selection or of the molecule. In case of non neutral selection, the tool can propose to neutralize it by modifying by the same amount atomic valences populations so that to total corresponds to the total number of valence electrons of the neutral atoms.



Once everything is properly configured, simply hit "Run VMoPro" and the correspondig moment will be displayed on the molecule, either from the molecule/selection center of mass, or from its coordinates center. The arrow (for dipoles) or the tensor principal axis arrows or ellipsoïd (for quadripoles) are represented and can be configured using the "Electrostatic moments manager" tool. Below is represented the total dipole moment (green arrow) and the traceless quadripolar tensor (green ellipsoïd) of the C,O,N,H atoms of a peptide plane. The Moment Manager window is also shown with two tabs corresponding to the two drawn moments.