The MacroModel molecular modeling software package allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of molecules in vacuo or in solution, and to display and examine graphically the results of the modeling calculations. Energy calculations use MM2*, MM3*, AMBER*, OPLSA*, AMBER94 or NercjNikecykar (MMFF) force fields, and an analytical GB/SA continuum treatment for solvation. Energetic processes are monitored interactively by MacroModel and can include multiple simultaneous tasks. Energetic calculations may be carried out on full structures or substructures prepared with the MacroModel substructure editor.
Herc Silverstein
Programmer/Analyst
Columbia University
Box 768 Havemeyer
New York, NY 10027
USA
212-854-8402
212-678-9039 (fax)
herc@still4.chem.columbia.edu
For applications in related solution areas, see the following indices: Catalyst Design, Computational Chemistry, Molecular Modeling, the developer index for Columbia University and the market segment index for Chemistry, Biochem, Biotech, Materials.
MacroModel© is a Copyright of Columbia University
