LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

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. Hybrid QM/MM simulations have become a popular technique in computational chemistry and biology. However, many QM/MM software packages are limited to point‐charge based MM potentials. We present a new software package, LICHEM, which performs multipolar and polarizable QM/MM simulations via unmodified QM and MM packages. Our calculations highlight the key features of LICHEM, the importance of including polarization in the MM region, and the polarizable pseudo‐bond method.