| 89 |
|
return |
| 90 |
|
end subroutine set_gb_pair_params |
| 91 |
|
|
| 92 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 93 |
+ |
!! work around - this should be fixed when gay berne is up and running |
| 94 |
|
function getGayBerneCut(atomID) result(cutValue) |
| 95 |
|
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 96 |
|
real(kind=dp) :: cutValue |
| 97 |
|
|
| 98 |
< |
cutValue = gb_sigma*2.5_dp |
| 98 |
> |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 99 |
|
end function getGayBerneCut |
| 100 |
|
|
| 101 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
