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

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 pe...

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Foilsithe in:J Comput Chem
Main Authors: Kratz, Eric G., Walker, Alice R., Lagardère, Louis, Lipparini, Filippo, Piquemal, Jean-Philip, Cisneros, G. Andrés
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2016
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Article
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4808410/
https://ncbi.nlm.nih.gov/pubmed/26781073
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24295
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