MacroModel Reference Manual - ISP

Chapter 2: Running MacroModelbe turned into a nonexecutable comment line by placing a character other than a blankspace in the first column. This is useful for “commenting out” existing commands aswell as for adding explicit comments. Note that tabs are not allowed in .com files.Note:The form of the .com file must correspond exactly to that shown above. All integer andreal arguments must be aligned as shown. We recommend using an existing commandfile as a template, rather than building one from scratch. Many of the arguments havedefault values which make it unnecessary to explicitly include them in the .com file ifthe defaults are the desired values. Omitting an argument causes the default value to beused. Using a value of zero for an argument generally is also interpreted as a requestfor the default value. The actual values for the default parameters are indicated in thedescriptions of the opcodes.Though there are exceptions, opcodes are generally processed in the order in which they aregiven in the .com file; thus, the order of the command lines is important. Notes aboutcommand order are given as part of the opcode descriptions. Examples of valid .com files fornumerous common modeling tasks are given in the MacroModel User Manual. Though fewusers learn how even the most simple opcodes work at first, it becomes more necessary to do soas the complexity of the modeling task increases.2.1.4.3 Using an Executable .com FileIf you have a command file that must be run repeatedly (such as the MacroModel test scripts),you can embed the contents of the command file in an executable shell script. Below is anexample:#! /bin/csh -fcat