MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg3Sleep time (sec)The time in seconds that the “master” MacroModel process will sleep before checkingon the progress of the “slave” jobs.0 60 seconds. This is a reasonable value.arg4Energy-test control0 Perform no energy tests.1 Perform energy tests; this is highly recommended.Prior to starting the distributed job, an energy calculation on the starting structure isperformed on each processor. The resulting energies are compared. If any value differsfrom that on the current processor by more than 0.001 kJ/mol or 0.1% (whicheveris smaller), the user is notified and the job is terminated. This is to make surethat the version of MacroModel and the associated solvent and force-field files arethe same on all hosts.SPAT — SPecial Atom TreatmentThis opcode is used to instruct MacroModel how to proceed when it encounters certain atomtypes.arg1-4Atom types to be flaggedSpecify which atom types are flagged by MacroModel for special treatment. SeeSection C.3 on page 182 for a listing of MacroModel atom types.arg5Action to be taken on flagged atom types1 Instructs MacroModel to stop when it encounters any of the atom types specified inargs 1-4.Multiple SPAT lines may be used, and arg5 may differ on each of them (it appliesonly to the atom types given in the same SPAT line).154MacroModel 9.7 Reference Manual