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LICHEM : A QM / MM program for simulations with multipolar and polarizable force fields
Author(s) -
Kratz Eric G.,
Walker Alice R.,
Lagardère Louis,
Lipparini Filippo,
Piquemal JeanPhilip,
Andrés Cisneros G.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24295
Subject(s) - force field (fiction) , polarizability , qm/mm , software , gaussian , monte carlo method , molecular dynamics , covalent bond , physics , chemistry , computational chemistry , computer science , molecule , quantum mechanics , statistics , mathematics , programming language
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.