UseTheForce/DarkSide/gb_interface.F90

subroutine newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
  
  use definitions, ONLY : dp
  use gayberne, ONLY : module_newGBtype => newGBtype

  integer, intent(inout) :: c_ident, status
  real( kind = dp ), intent(inout) :: d, l, epsX, epsS, epsE, dw

  call module_newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
  
  return
end subroutine newGBtype

subroutine completeGBFF(status)

  use gayberne, only: complete_GB_FF

  integer, intent(out)  :: status
  integer :: myStatus

  myStatus = 0

  call complete_GB_FF(myStatus)

  status = myStatus

  return
end subroutine completeGBFF


subroutine destroyGBTypes()
  use gayberne, ONLY: module_destroyGBTypes => destroyGBTypes

  call module_destroyGBTypes()

end subroutine destroyGBTypes
Revision:	1689
Committed:	Wed Mar 14 17:57:08 2012 UTC (13 years, 2 months ago) by gezelter
File size:	759 byte(s)
Log Message:	Bug fixes for GB. Now using strength parameter mixing ideas from Wu et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the dissimilar particle mixing behavior to be the same whichever order the two particles come in. This does require that the force field file to specify explicitly the values for epsilon in the cross (X), side-by-side (S), and end-to-end (E) configurations.
#	Content
1	subroutine newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
2
3	use definitions, ONLY : dp
4	use gayberne, ONLY : module_newGBtype => newGBtype
5
6	integer, intent(inout) :: c_ident, status
7	real( kind = dp ), intent(inout) :: d, l, epsX, epsS, epsE, dw
8
9	call module_newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
10
11	return
12	end subroutine newGBtype
13
14	subroutine completeGBFF(status)
15
16	use gayberne, only: complete_GB_FF
17
18	integer, intent(out) :: status
19	integer :: myStatus
20
21	myStatus = 0
22
23	call complete_GB_FF(myStatus)
24
25	status = myStatus
26
27	return
28	end subroutine completeGBFF
29
30
31	subroutine destroyGBTypes()
32	use gayberne, ONLY: module_destroyGBTypes => destroyGBTypes
33
34	call module_destroyGBTypes()
35
36	end subroutine destroyGBTypes