MacroModel Reference Manual - ISP

Chapter 4: Operation Codes4.3 Program Flow ControlBGIN — loop BeGINBegin a command loop for minimizing a series of structures.arg1Number of passes through the BGIN/END loop0 Continue looping until some other termination condition—such as an end-of-file—is encountered.>1 Execute this number of passes through the loop.arg2Behavior if an error is encountered while in the loop0 Exit the program.1 Skip to the top of the next iteration. This option is useful if one is minimizing manydiverse structures, some of which may lack appropriate parameters.2 Attempt to continue execution.END — loop ENDEnd a command loop. Commands between the BGIN and END will be executed repetitively.BGIN/END loops cannot be nested.REST — RESTartThis command, if placed into a command file, will try to restart a process that was interruptedby a system crash. Note that REST cannot be used with Monte Carlo runs at this time. Structuresfrom failed Monte Carlo runs may be retrieved using the TOPN and TRED commands (seeTOPN on page 32). Retrieved structures may be appended to the results of other MC runs, thenreminimized using the MULT command to give a globally unique set of conformers.RWND — ReWiND fileRewind the current input or output file and use it as input for subsequent commands. This hasonly been tested for MINI, LMCS, LMC2, and MBAE commands following the RWND.Note:arg1A READ command should occur after the a RWND command before commands whichperform additional calculations on the structures present.Which file is to be rewound0 The current output filename-out.mae file.44MacroModel 9.7 Reference Manual