********> bugfix.26
Author:   Dave Case
Date:     10/10/01

Programs: sander

Severity: adds a new feature

Description:  For GB, sander required that hydrogen atoms follow the
        heavy atom they were bonded to; this is true for standard residues,
        but not necessarily for user-created residues.  This patch removes
        the restriction.

*** mdread.f	OLD  Tue Jul 17 15:18:18 2001
--- mdread.f	NEW  Wed Oct 10 08:05:28 2001
***************
*** 577,591 ****
              atsymb = resat(i)(1:1)
              if( atsymb.eq.'H' ) then
                x(L96-1+i) = 0.85d0
!               if( i.eq.1 .and. resat(i)(6:8).eq.'ACE' ) then
!                 x(L97-1+i) = 1.3d0
!               else if ( i.eq.1 ) then
!                 x(L97-1+i) = 0.8d0    ! nucleic acids
!               else   ! backtrack to find what atom this is bonded to:
!                 do j=1,3
!                   atsymb2 = resat(i-j)(1:1)
!                   if( atsymb2.ne.'H' ) go to 100
!                 end do
    100           if ( atsymb2.eq.'O' .or. atsymb2.eq.'S' ) then
                    x(L97-1+i) = 0.8d0
                  else if (atsymb2.eq.'N') then
--- 577,595 ----
              atsymb = resat(i)(1:1)
              if( atsymb.eq.'H' ) then
                x(L96-1+i) = 0.85d0
! c
!               do j=1, NBONH
!                 if ((IX(j+I12-1)+3)/3 .eq. i) then
!                   atsymb2=resat((IX(j+I14-1)+3)/3)(1:1)
!                   goto 100
!                 else if ((IX(j+I14-1)+3)/3 .eq. i) then
!                   atsymb2=resat((IX(j+I12-1)+3)/3)(1:1)
!                   goto 100
!                 endif
!               enddo
!               write(6,*) 'Unable to find bonded partner for atom ',i
!               call mexit(6,1)
! c
    100           if ( atsymb2.eq.'O' .or. atsymb2.eq.'S' ) then
                    x(L97-1+i) = 0.8d0
                  else if (atsymb2.eq.'N') then
***************
*** 596,602 ****
                    write(6,*) 'Unable to find bonded partner for atom ',i
                    call mexit(6,1)
                  end if
-               end if
              else if( atsymb.eq.'C' ) then
                x(L96-1+i) = 0.72d0
                x(L97-1+i) = 1.70d0
--- 600,605 ----

------------------------------------------------------------------------------