| 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 |
