Figure 1.

GBEMP mapping schemes for phenylalanine (Phe) dipeptides. Each rigid body, being enclosed by a dash line, consists of a Gay–Berne particle (represented by shadowed ellipsoid, sphere or disk) with a few electric multipoles or without any electric multipole. The indices of rigid bodies, Gay–Berne sites, interacting EMP sites and noninteraction EMP sites (just serve as connecting different rigid bodies), are indicated by Roman numbers and Arabic numbers in black, red, and blue, respectively.