LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields - Laboratoire Jacques-Louis Lions Accéder directement au contenu
Article Dans Une Revue Journal of Computational Chemistry Année : 2016

LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields

Résumé

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.

Dates et versions

hal-01287204 , version 1 (12-03-2016)

Identifiants

Citer

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, 2016, ⟨10.1002/jcc.24295⟩. ⟨hal-01287204⟩
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