MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg 8Maximum allowed difference in free energies (kJ/mol)If the free-energy difference between the current and the previous window exceedsthis amount at the end of the simulation, the simulation will be doubled in length inan attempt to improve convergence. A maximum of arg2 such extensions areallowed. By default, this option is inactive.FESU — Free Energy SUmmaryList summary of accumulated free-energy perturbation results for all sampling windows to.log file.arg1Energy units for output.0 Use kJ/mol.1 Use kcal/mol.4.13 Monte Carlo SimulationMCLO — Monte CarLO simulationCarry out classical internal coordinate Metropolis Monte Carlo simulation for sampling ofphase space. Use MDYN, MCSD or MCLO commands to identify internal degrees of freedom to bevaried. RCA4 commands are allowed, but a low acceptance ratio can be expected unless IMPSis being used.The MDSA command provides control over the extent of output in MCLO as well as MDYN procedures.arg1Extent of listing0 No listing.1 Listing to .mmo file.arg2Number of internal coordinates varied at each MC step0 Each MDYN, MCSD or MCLO command corresponds to one internal coordinate degreeof freedom. Each molecule moved by a MOLS command generates one (if onlytranslation or only rotation is being done) or two (if both translation and rotationlimits are given) internal coordinate degrees of freedom.This argument is now overridden by args 1 and 2 of the MCNV command. In addition,be aware that MCLO may dynamically override any user specification by using aMacroModel 9.7 Reference Manual 137