Discover

From the introduction:

"The Discover program performs energy minimization, template forcing, torsion forcing and dynamic trajectories and calculates properties such as interaction energies, derivatives, mean square displacements, and vibrational frequencies. It provides tools for performing simulations under various conditions including constant temperature, constant pressure, constant stress, periodic boundaries and fixed and restrained atoms.

Using appropriate methods and strategies, you can study docking interactions such as enzyme-substrate, polymer-polymer, or receptor-ligand interactions. You can also evaluate the multitude of conformations available to a molecule, energy refine a model-built structure, and evaluate configurations or chemical pertubations of a system."