| 54 |
|
|
| 55 |
|
PRIVATE |
| 56 |
|
|
| 57 |
+ |
|
| 58 |
|
#define __FORTRAN90 |
| 59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 61 |
|
|
| 62 |
+ |
|
| 63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
| 64 |
|
!! all were computed assuming distances are measured in angstroms |
| 65 |
|
!! Charge-Charge, assuming charges are measured in electrons |
| 1084 |
|
|
| 1085 |
|
if (do_pot) then |
| 1086 |
|
#ifdef IS_MPI |
| 1087 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1088 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1087 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1088 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1089 |
|
#else |
| 1090 |
|
pot = pot + epot |
| 1091 |
|
#endif |
