MacroModel Reference Manual - ISP

Chapter 4: Operation Codes931 Turns DEBG 930 off, thus turning on checking for .stp, .upt, .slp files. Note thatthese files must be in the directory from which the MacroModel job is being run. Itmay be useful to use DEBG 931 with the -LOCAL command-line option to Macro-Model, which keeps job files in the current directory.940 GV, for network-distributed MacroModel jobs using the NPRC command, save fileswritten by slave processes. You must use the -LOCAL option to the bmin launchscript when using this debug option.950 GV, on IBM SP2, save file written by parallel threads960 Turn off reporting of format problems in the .com file961 Cause MacroModel to stop if a format problem is found in the .com file. This overridesDEBG 960 and forces reporting of format problems.975 Do not use atomic number information from the input file. Instead, obtain theatomic number information from the atom type.999 GV, ARPK1000 GV, give CPU timings in energetic routines. Now gives more detailed and informativeoutput.1001 GV, MINTA free-energy calculation.DUMP — DUMP connection tableList the connection table to the log file (used primarily for testing purposes).GEOM — obtain GEOMetric information about the moleculeThe GEOM command allows the user to obtain geometric information about the molecule fromthe MacroModel command file. Bond lengths, bond angles, and dihedral angles are written asproperties to the structural output file.arg1 Atom 1If arg1 is nonzero and arg2 is zero, then GEOM prints out the x, y, and z coordinatesof the atom given by arg1.arg2 Atom 2If arg1 and arg2 are nonzero and arg3 and arg5 are zero, GEOM prints the distancebetween the atoms specified by arg1 and arg2.MacroModel 9.7 Reference Manual 149