********> 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 ---- ------------------------------------------------------------------------------