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, & |