| 737 |
|
|
| 738 |
|
if (do_pot) then |
| 739 |
|
#ifdef IS_MPI |
| 740 |
< |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
| 741 |
< |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
| 740 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eabf*R126*sw |
| 741 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eabf*R126*sw |
| 742 |
|
#else |
| 743 |
|
pot = pot + prefactor*eabf*R126*sw |
| 744 |
|
#endif |
| 745 |
|
endif |
| 746 |
|
|
| 747 |
< |
vpair = vpair + 4.0*epmu*R126 |
| 747 |
> |
vpair = vpair + 4.0*eabf*R126 |
| 748 |
|
#ifdef IS_MPI |
| 749 |
|
id1 = AtomRowToGlobal(atom1) |
| 750 |
|
id2 = AtomColToGlobal(atom2) |
