MacroModel Quick Start Guide - ISP
MacroModel Quick Start Guide - ISP
MacroModel Quick Start Guide - ISP
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Chapter 4: Conformational SearchesFigure 4.1. The Conformational Search panel showing the CSearch tab.12. Click <strong>Start</strong> to launch the job.This calculation takes a couple of minutes to finish. The Workspace is updated with thecurrent low-energy structure during the calculation.The output structure file, MCMM-out.mae, contains all structures found within the specifiedenergetic window. The output log file, MCMM.log, includes a convenient listing of the molecularmechanics potential energy of all the output structures.4.2 Serial MCMM Conformational SearchSerial MCMM conformational searches perform an MCMM conformation search on eachinput structure, with MCMM parameters that are set up automatically (by means of an AUTOopcode in the command file).42<strong>MacroModel</strong> 9.7 <strong>Quick</strong> <strong>Start</strong> <strong>Guide</strong>