MacroModel Reference Manual - ISP

MacroModel Reference ManualChapter 3Chapter 3:Running MacroModel with theSimplified Input FileMacroModel command input has come from a file that is structured in a fixed format, withinteger and real numbers as the fields in each line of the file. This format is described in detailin . To provide a more flexible and readable interface, a new, simplified input file format hasbeen designed. It is hoped that this format will make it easier for people to learn and work withthe files that control MacroModel calculations. Along with this new input file format, a newcommand, macromodel, has been introduced that reads this input file. This chapter describesthe new command and input file format. This is a limited implementation, so not all options ortypes of MacroModel calculations are supported.The syntax of the macromodel command is as follows:$SCHRODINGER/macromodel [options] inputfilewhere inputfile can be a .com file or a simplified MacroModel input file. There is no requiredextension for the simplified input file. The options are described in Table 3.1. In addition tothese options, the standard Job Control options listed in Table 2.2 of the Job Control Guide aresupported, as are the -LOCAL and -WAIT options described in Table 2.3 of the Job ControlGuide.Table 3.1. Options for the macromodel command.OptionDescription-v Display the version number and exit.-h[elp] Print help message and exit.-NJOBS n Divide the overall job into n subjobs. A value greater than 1 forces a driver job tobe submitted. Default: 1.-JOBCTS m Ensure that each subjob has no more than m structures to process. Default: 100.-NOJOBIDDo not run the job under Job Control. With NJOBS > 1, this option only applies tothe driver job.MacroModel 9.7 Reference Manual 27