********>Bugfix 27: Author: Ross Walker Date: 10/26/2009 Programs: sander Description: Update to bugfix 19. This update improved element identification in QMMM simulations but forgot to add Zinc as a supported element. Apply this bugfix to $AMBERHOME/src/sander/qmmm_module.f ---------------------------------------------------------------------------- --- qmmm_module.f 2009-10-26 14:25:52.000000000 -0700 +++ qmmm_module.f 2009-10-26 14:43:35.000000000 -0700 @@ -2109,7 +2109,9 @@ call mexit(6,1) end if elseif(atom_name(1:1) .eq. 'z' .or. atom_name(1:1) .eq. 'Z') then - if(atom_mass > 89.0d0 .and. atom_mass <= 93.0d0) then + if(atom_mass > 61.0d0 .and. atom_mass <= 69.0d0) then + atomic_number = 30 !Zinc + elseif(atom_mass > 89.0d0 .and. atom_mass <= 93.0d0) then atomic_number = 40 !Zirconium else write(6,*) 'Unable to correctly identify element ', atom_name ---------------------------------------------------------------------------- Temporary workarounds: None