MacroModel Reference Manual - ISP

Chapter 4: Operation Codes>0 Use this value.MDBA — Molecular Dynamics Bond Angle monitoringBond Angle monitoring during the molecular dynamics run. Output consists of histogram-likecompilations of angles/frequencies and the average angle. Default resolution for the histogramsis 5 degrees (see arg5). The output will be written to the .mmo output file.Data is accumulated every 10 time steps throughout the simulation and also when the structureis sampled. DEBG 1 lists each value to the .log file. A maximum of 100 angles may be monitoredsimultaneously.This command must precede the MDYN command for monitoring to take place.arg1-3arg5Atoms defining the bendResolution for reportingResolution in degrees for the histogram listing to the .mmo file (default = 5 degrees).The minimum resolution is 1˚ and the maximum resolution is 180˚.MDDA — Molecular Dynamics Dihedral Angle monitoringDihedral Angle monitoring during the molecular dynamics run. Output consists of histogramlikecompilations of angles/frequencies and the average angle. Default resolution for the histogramsis 10 degrees (see arg5). The output will be written to the .mmo output file (averages andhistogram, printing must be on —see MDYN arg 1) and to the job log file (averages only). Theaverage torsion angle cosine and the average cosine squared are also provided for use inKarplus-like coupling constant calculations.Data is accumulated every 10 time steps throughout the simulation and also when the structureis sampled. DEBG switch 1 lists each value to the .log file. A maximum of 100 angles may bemonitored simultaneously.This command must precede the MDYN command to be monitored.arg1-4arg5Atoms defining dihedral angleResolution for reportingResolution in degrees for the histogram listing to the .mmo file (default 10°). Theminimum resolution is 1° and the maximum resolution is 360°.124MacroModel 9.7 Reference Manual