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Journal articles

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.
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Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Saturday, March 12, 2016 - 10:48:02 AM
Last modification on : Thursday, March 31, 2022 - 8:20:04 AM

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E. G. Kratz, L. Lagardere, F. Lipparini, J.-P. Piquemal, G. A. Cisneros. LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields. Journal of Computational Chemistry, Wiley, 2016, ⟨10.1002/jcc.24295⟩. ⟨hal-01287204⟩



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