possible FAILURE: check mdout.tip5p.dif /home/mmaly/_applications/amber/test/tip5p 180,181d179 < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME = 0.0001 < Density = 0. --------------------------------------- possible FAILURE: check nc_headers.dif /home/mmaly/_applications/amber/test/bintraj 1,31d0 < netcdf mdtrj { < dimensions: < frame = UNLIMITED ; // (10 currently) < spatial = 3 ; < atom = 28 ; < label = 5 ; < cell_spatial = 3 ; < cell_angular = 3 ; < variables: < char spatial(spatial) ; < float time(frame) ; < time:units = "picosecond" ; < float coordinates(frame, atom, spatial) ; < coordinates:units = "angstrom" ; < char cell_spatial(cell_spatial) ; < char cell_angular(cell_angular, label) ; < double cell_lengths(frame, cell_spatial) ; < cell_lengths:units = "angstrom" ; < double cell_angles(frame, cell_angular) ; < cell_angles:units = "degree" ; < float velocities(frame, atom, spatial) ; < velocities:units = "angstrom/picosecond" ; < velocities:scale_factor = 20.455f ; < // global attributes: < :title = "netCDF output test" ; < :application = "AMBER" ; < :program = "sander" ; < :programVersion = "10.0" ; < :Conventions = "AMBER" ; < :ConventionVersion = "1.0" ; < } ---------------------------------------