title: LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.
abstract: We introduce an initial implementation of the LICHEM software package. LICHEM can interface with Gaussian, PSI4, NWChem, TINKER, and TINKER-HP to enable QM/MM calculations using multipolar/polarizable force fields. LICHEM extracts forces and energies from unmodified QM and MM software packages to perform geometry optimizations, single-point energy calculations, or Monte Carlo simulations. When the QM and MM regions are connected by covalent bonds, the pseudo-bond approach is employed to smoothly transition between the QM region and the polarizable force field. A series of water clusters and small peptides have been employed to test our initial implementation. The results obtained from these test systems show the capabilities of the new software and highlight the importance of including explicit polarization. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan, 48202.
authors.forename: Eric G
authors.initials: EG
authors.lastname: Kratz
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan, 48202.
authors.forename: Alice R
authors.initials: AR
authors.lastname: Walker
authors.affiliation: Laboratoire De Chimie Théorique, UPMC Univ. Paris 06, UMR 7617, Paris, F-75005, France.|Institut Du Calcul Et De La Simulation, UPMC Univ. Paris 06, Paris, F-75005, France.
authors.forename: Louis
authors.initials: L
authors.lastname: Lagardère
authors.affiliation: Institut Fur Physikalische Chemie, Universitat Mainz, Duesbergweg 10-14, Mainz, D-55128, Germany.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini
authors.affiliation: Laboratoire De Chimie Théorique, UPMC Univ. Paris 06, UMR 7617, Paris, F-75005, France.
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, Michigan, 48202.
authors.forename: G
authors.initials: G
authors.lastname: Andrés Cisneros
mesh_terms: D009010:Monte Carlo Method; D011789:Quantum Theory; D012984:Software
keywords: AMOEBA; QM/MM; multipoles; polarization; pseudo-bond