newanalysis.helpers.dipByResidue

newanalysis.helpers.dipByResidue(coor, charges, masses, nresidues, atoms_per_residue, com)

Calculates the molecular dipole moments, each referenced to the respective center of mass, for a given selection.

Note

Don’t call this function directly, use the AtomGroup interface instead! E.g. for an atom selection ‘sel’, call

dip = sel.dipByResidue()