********>Bugfix 18
Author: Ross Walker
Date: 09/29/2006

Programs: sander

Description: QMMM Calculations in which adjust_q>0 and qmcharge>0 can
             print an incorrect value for the QM+MM total charge after
             correction. This is simply an error in the informational 
             message and does not affect the calculation results. Internally
             the code is applying the correction properly it is just the
             message that is wrong and could potentially lead to confusion.
             This bugfix corrects the code so that the message is consistent
             with what the code is actually doing.

Fix:  apply the following patch to src/sander/qm_zero_charges.f

------------------------------------------------------------------------------
*** qm_zero_charges.f	2006-09-28 16:48:14.000000000 -0700
--- qm_zero_charges.f	2006-09-28 16:48:44.000000000 -0700
***************
*** 147,153 ****
        charge(closest_id) = charge(closest_id) + correction
      end do
      if (master) then
!       final_q_sum = qmcharge
        do i = 1, natom
          if ((.not. atom_mask(i)) .and. (.not. mm_link_mask(i))) final_q_sum = final_q_sum + charge(i)
        end do
--- 147,153 ----
        charge(closest_id) = charge(closest_id) + correction
      end do
      if (master) then
!       final_q_sum = qmcharge * AMBER_ELECTROSTATIC
        do i = 1, natom
          if ((.not. atom_mask(i)) .and. (.not. mm_link_mask(i))) final_q_sum = final_q_sum + charge(i)
        end do
***************
*** 167,173 ****
      correction = q_correction / dble(natom-nquant_nlink) !Should never divide by zero here as code
                                                           !returns above if nquant==natom. - i.e. pure QM run.
  
!     final_q_sum = zero
      do i = 1, natom
        !Go through each atom adding correction to it's charge if it
        !is not a QM or MM Link atom.
--- 167,173 ----
      correction = q_correction / dble(natom-nquant_nlink) !Should never divide by zero here as code
                                                           !returns above if nquant==natom. - i.e. pure QM run.
  
!     final_q_sum = qmcharge * AMBER_ELECTROSTATIC
      do i = 1, natom
        !Go through each atom adding correction to it's charge if it
        !is not a QM or MM Link atom.
  
------------------------------------------------------------------------------

Temporary workarounds: Just ignore the message and assume the code is doing things correctly.