What is MacroModel not suited for?
• Any type of molecular orbital, density functional or valence bond calculations. For such calculations we recommend the Jaguar software package. • Calculations requiring the use of periodic boundary conditions (e.g. calculations involving large boxes of explicit solvent molecules) • Chemical information handling (e.g. it is not a chemical database) • Development of new methodology (with the exception of new parameters) because the program source code is not available. • Some CADD tasks like pharmacophore generation and QSAR analysis. Q1.5: Is MacroModel hard to use? We have tried to make MacroModel as easy as possible to use; especially for standard operations like constructing a model, setting a force field and performing energy calculations. Even operations like conformational searching can usually be set up using the default selections from the graphical user interface. On the other hand any sensible modeling will require some understanding of the basic theory behind molecular mech
