MacroModel Reference Manual - ISP

Chapter 4: Operation Codesare reported unless DEBG flag 36 is specified, then all such pairs are reported. DEBG flag 33,disables the automatic separation of close pairs.arg1Extent of listing, format of the output structure file–1 List the total molecular mechanics energy to the log file only.Note:For Embrace jobs using the MBAE opcode, Maestro assigns −1 as the value for ELSTarg1 in the .com file, since using a different value could result in a very large .mmo file.0 List the total molecular mechanics energy to the log file and the minimal EnergySummary to the file filename.mmo.1 Write the total molecular mechanics energy to the log file and the complete EnergyListing with all internal coordinate components to filename.mmo.Note:Setting ELST arg1=1 can result in a very large .mmo file. For certain types of jobs (i.e.,those using MBAE), it is recommended that arg1 be set to −1. Otherwise, the .mmo filecreated could be very large. Alternatively, shorter cutoffs (see EXNB, EXN2, and BDCO)may be used to help keep the .mmo file to a manageable size, if you still wish to havearg1 set to 1.2 Write double and single precision molecular mechanics energy to log file only. Usedfor testing or for short summary of total stretch, bend, and other energies.3 Acts like option 0 except, in addition, numerical and analytical surface areas for allatoms are listed to the .mmo file. Surface energies are also given and are computedusing the method specified in arg3.4 Prints the double precision energy components to the .log file. In the past, this hasbeen possible only in combination with single-precision energies (arg1=2).arg2Energy units for log file listingAffects the energies listed in filename.mmo as well as the log file.0 kJ/mol (default)1 kcal/molarg3GB/SA solvation numerical area/Born radii options0 Use numerical evaluations of atomic surface areas and analytical approximation forBorn radii (default).46MacroModel 9.7 Reference Manual