Coding Solvation Workshop

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

Daniele Loco (Università di Pisa, Dipartimento di Chimica e Chimica Industriale)
Étienne Polack (Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie
Théorique, F-75005, Paris, France;
Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis
Lions, F-75005, Paris, France)
Stefano Caprasecca (Università di Pisa, Dipartimento di Chimica e Chimica Industriale)
Louis Lagardère (Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis
Lions, F-75005, Paris, France;
Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation,
F-75005, Paris, France)
Filippo Lipparini (Institut frü Physikalische Chemie, Universität Mainz, Duesbergweg 10-14, D-55128 Mainz,
Germany)
Jean-Philip Piquemal (Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie
Théorique, F-75005, Paris, France; CNRS, UMR 7598 and 7616, F-75005, Paris, France)
Benedetta Mennucci (Università di Pisa, Dipartimento di Chimica e Chimica Industriale)

We will present the implementation and validation of an hybrid QM/MM method
based on the AMOEBA [1] Polarizable Force Field (P-QM/MM). The method has been
implemented in the Gaussian Quantum Chemistry suite of programs [2] and
interfaced with the well known package TINKER to perform a Born-Oppenheimer
P-QM/MM Molecular Dynamics within an Extended Lagrangian formulation (XL-BOMD).
[3] This approach is capable of combining an accurate QM description of the
focused portion of the system under study with a responsive environment,
together with a fast SCF convergence and stable dynamics. Test cases will be
presented as benchmark for the performances of the code and examples of
applications of embedded systems in different environments, with particular
emphasis on the role of mutual polarization effects.

[1] Ponder, J. W.; Wu, C.; Ren, P.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.;
Haque, I.; Mobley, D. L.; Lambrecht, D. S.; DiStasio Jr, R. A.; Head-Gordon, M.;
Clark, G. N. I.; Johnson, M. E.; Head-Gordon, T. J. Phys. Chem. B 2010, 114, 2549–

[2] Loco, D.; Polack, É.; Caprasecca, S.; Lagardère, L.; Lipparini, F.; Piquemal, J.-P.;
Mennucci, B. J. Chem. Theory Comput. 2016, 12, 3654–3661.

[3] Niklasson, A. M. N.; Steneteg, P.; Odell, A.; Bock, N.; Challacombe, M.; Tymczak, C. J.;
Holmstrm, E.; Zheng, G.; Weber, V. J. Chem. Phys. 2009, 130, 214109.