Periodic boundary conditions are of course available. Continuum models greatly enhance computational speed. The OPLS-AA force field in Impact is generally acknowledged to be the most reliable for treating both medicinal compounds as well as proteins. This force field offers an automatic atom-typing algorithm that selects the best parameters for any given system. Coupled with a fast multipole method for calculating electrostatic interactions, simulations can achieve at least an order of magnitude computational speed-up over conventional programs.
Maestro allows building and modification of structures, job set-up and submission.
In addition, Impact has a powerful scripting language allowing high-level customization of jobs. A number of analysis features are available from the command line scripts. Inc. All Rights Reserved.