MacroModel Quick Start Guide - ISP

Chapter 3: Energy Calculation and MinimizationFigure 3.2. The Current Energy panel showing the Potential tab.8. Click Start to launch the job.The energetic settings you selected instruct the Maestro job control facility to use the contentsof the Workspace as input to perform a current energy calculation and to replace the entrycorresponding to the Workspace with the structural results of the calculation. The settings alsoinstruct Maestro to use the MMFFs force field, not to use a solution model (since this is a gasphase calculation), and to generate a complete listing of the molecular mechanics energyterms.When you start the calculation, the Monitor panel opens, and text describing the job status isdisplayed in real time so that you can check the progress of the calculation. The job finishesquickly, and the results are incorporated into the project. Since you selected Replace existingentries, no new entries are added to the Project Table. Job files for this calculation are placed inyour working directory or the directory you chose for output files. The detailed energy listingis written to a separate file, Ecalc-out.mmo.30MacroModel 9.7 Quick Start Guide