MacroModel Reference Manual - ISP

Chapter 4: Operation Codes1 Always print the energy difference matrix to the log file.arg2Control action if energy differences exceed threshold0 Abort the simulation.1 Continue to carry out the simulation. the run. This is recommended when (i) theenergy differences do not significantly exceed the threshold, or (ii) the conformationalpairs that exceed the threshold are high energy conformers which are notexpected to be significantly populated during the simulation.arg3Control writing structures to output file0 Write all interconverted structures to the output file.arg4Frequency of .ino outputThis argument is most useful for debugging the IMPS facility.0 No outputn>0 Write into outfile.ino the index of the input structure that most closely matches thecurrent simulated structure every n MC steps or SD time steps. When the inputstructure index is followed by an asterisk (*) in the file, this means that the calculatedRMS difference between the simulated structure and the indexed input structureexceeded the threshold defined in arg6. This can happen only for torsional RMScalculation.arg5Interconversion energy thresholdMaximum allowed energy difference between a conformer’s energy as provided inits filename.mae title line and its energy obtained by IMPS interconversion fromanother structure. Any energetic difference larger than arg5 causes the energy-differencematrix to be written to the log file, or the offending structures to be writtento the output structure file, or the run to be aborted, or any of these, depending onthe values of arguments 1, 2, and 3.0 10 kJ.132MacroModel 9.7 Reference Manual