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Cover Image, Volume 37, Issue 11
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24365
Subject(s) - cover (algebra) , dipole , polarizability , computer science , volume (thermodynamics) , field (mathematics) , computer graphics (images) , software , citation , image (mathematics) , physics , world wide web , artificial intelligence , quantum mechanics , mathematics , molecule , engineering , mechanical engineering , operating system , pure mathematics
Polarizable QM/MM simulations allow quantum nuclei (small blue spheres) and electron density (diffuse green cloud) to interact with the static force field (transparent spheres) and induced‐dipole moments (blue and green bars) in the classical environment. The new software package LICHEM from G. Andrés Cisneros and co‐workers, discussed on page 1019 (DOI: 10.1002/jcc.24295 ), can perform QM/MM simulations with multipolar/polarizable force fields via interfaces to unmodified QM and MM packages.