The computational study of supramolecular complexes is often difficult due to the weak nature of the non­covalent interactions that hold these complexes together. In particular, the flat potential energy surfaces associated with these interactions are problematic for more general geometry optimization schemes. Additionally, the motions of atoms in the individual monomers in such complexes are highly correlated, contributing to the inefficiency of algorithms that treat each atom separately. To address these demands, we have developed ARGOS (A Rigid­body Geometry Optimizer for Supramolecular complexes). ARGOS parameterizes the space of rigid­monomer pairs using Euler angles and enables optimizations using either cubic­spline curve fitting or a finite­difference based Newton method. We assess the performance of ARGOS on a set of non-bonded dimers and discuss possible extensions of the algorithm to systems containing more than two monomers.

ARGOS: A rigid geometry optimizer for supramolecular complexes

249th National Meeting (2015)

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