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ABSTRACT:
SUBMITTER: Kratz EG
PROVIDER: S-EPMC4808410 | biostudies-literature | 2016 Apr
REPOSITORIES: biostudies-literature
Kratz Eric G EG Walker Alice R AR Lagardère Louis L Lipparini Filippo F Piquemal Jean-Philip JP Andrés Cisneros G G
Journal of computational chemistry 20160118 11
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 ...[more]