54 |
|
|
55 |
|
PRIVATE |
56 |
|
|
57 |
+ |
!! these prefactors convert the multipole interactions into kcal / mol |
58 |
+ |
!! all were computed assuming distances are measured in angstroms |
59 |
+ |
!! Charge-Charge, assuming charges are measured in electrons |
60 |
|
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
61 |
< |
real(kind=dp), parameter :: pre12 = 69.13291783_dp |
62 |
< |
real(kind=dp), parameter :: pre22 = 14.39289874_dp |
63 |
< |
real(kind=dp), parameter :: pre14 = 0.0_dp |
61 |
> |
!! Charge-Dipole, assuming charges are measured in electrons, and |
62 |
> |
!! dipoles are measured in debyes |
63 |
> |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
64 |
> |
!! Dipole-Dipole, assuming dipoles are measured in debyes |
65 |
> |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
66 |
> |
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
67 |
> |
!! quadrupoles are measured in 10^-26 esu cm^2 |
68 |
> |
!! This unit is also known affectionately as an esu centi-barn. |
69 |
> |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
70 |
|
|
71 |
|
public :: newElectrostaticType |
72 |
|
public :: setCharge |