MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg8Bath time constantFor molecular dynamics, the default is 0.2 ps and represents a thermal bath timeconstant. For stochastic dynamics, the frictional coefficient gamma is equal to 1/(2tau).MDSA — Molecular Dynamics structure SAmplingAlso used to specify structure sampling for Monte Carlo procedures.Sampling of structures during molecular dynamics or Monte Carlo run by time. MDSAcommands must come before the MDYN, MCSD or MCLO command from which the samples areto be taken.arg1arg2Total number of structures to be sampledThis number of structures will be written to the output structure file over the courseof the run. Default: sampling will be disabled, unless arg5 is specified.Frequency of importance-sampling population and statistics reportingNumber of times during the run importance-sampling populations and overall statisticswill be printed to the log file.0 No reporting.