MACROMODEL

MacroModel is the generic term used to describe several programs which provide molecular visualization tools as well as semi-empirical molecular modeling calculations. It is one of the tools available in the Schrodinger package, and 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)