********>Bugfix 22: Author: Ross Walker & Mark Williamson Date: June 10, 2009 Programs: sander, sander.MPI Description: AMBER 10 does not support CHARMM prmtop files. This patch makes sure that it quits with a suitable error message instead of silently running generating incorrect results. Use this patch to update amber10/src/sander/rdparm.f ------------------------------------------------------------------------------ --- rdparm.f 2009-06-10 17:57:04.000000000 -0700 +++ rdparm.f 2009-06-10 17:58:38.000000000 -0700 @@ -159,6 +159,12 @@ write(6,'("|")') write(6,'(a,a)') '| CHARMM force field in use. ' charmm = .true. + + !AMBER 10 does not support CHARMM prmtop files quit + !with an error message. + call sander_bomb('rdparm','CHARMM prmtop file detected.', & + 'AMBER 10 does not support CHARMM prmtop files.') + !test to see if scee and scnb are set to 1.0 if (scee /= 1.0d0) then write(6,'(a)') ' WARNING: CHARMM force field is in use but scee /= 1.0.' ------------------------------------------------------------------------------ Temporary workarounds: None