MACROMODEL

MacroModel is an integrated software system from Schrödinger, Inc. for modeling organic and bioorganic molecules using molecular mechanics. It is the generic term used to describe several programs and it can be used within Maestro.

BatchMin is the batch-mode molecular modeling computation facility for use with MacroModel. It is designed to minimize the energy of one structure or a series of structures, to eliminate duplicate conformations, to do conformational searches and to conduct molecular dynamics simulations. BatchMin may be configured to run on the same system as the front-end visualization tool or remotely via several network protocols. Batchmin may also be run via a command line or via a batch queuing system.

To submit Macromodel input files in kimik, you will need to use the job_type bmin (i.e. qs 1 l bmin input.in)

Links

http://www.schrodinger.com/ProductDescription.php?mID=6&sID=8 http://www.chem.purdue.edu/computation/MacroModel.htm

Tips

• Changing the default MMFF force field in Maestro by MM3 you will have available more atom types.