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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Bibliografske podrobnosti
izdano v:J Comput Chem
Main Authors: Kratz, Eric G., Walker, Alice R., Lagardère, Louis, Lipparini, Filippo, Piquemal, Jean-Philip, Cisneros, G. Andrés
Format: Artigo
Jezik:Inglês
Izdano: 2016
Teme:
Article
Online dostop: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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