Computes the electrostatic quantities (that means nuclear-MM
interaction terms) needed to perform a gradient calculation.
Computes:
(1) GEF on nuclei at polarizable sites
(2) EF, GEF, HEF of nuclei at static sites
(3) EF of whole MM system at QM sites
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(ommp_system), | intent(in) | :: | system | |||
type(ommp_qm_helper), | intent(inout) | :: | qm |