LICHEM

LICHEM is a software tool for QM/MM simulations utilizing multipolar and polarizable force fields as an interface to NWChem, Gaussian, PSI4, TINKER, and TINKER–HP. The LICHEM algorithm includes functions for polarizable force fields, accounts for long-range electrostatic effects, and path optimizations by the quadratic string model (QSM) with restrained MM environment optimization.

Topic

Molecular dynamics;Statistics and probability;Molecular modelling

Detail

  • Operation: Molecular dynamics

  • Software interface: Command-line user interface

  • Language: C++

  • License: GNU General Public License v3

  • Cost: Free

  • Version name: 1.1

  • Credit: The National Institutes of Health, Direction Générale de lArmement (DGA) – Maitrise NRBC of the French Ministry of Defense, the Alexander von Humboldt Foundation.

  • Input: -

  • Output: -

  • Contact: G. Andrés Cisneros andres@unt.edu, andres@chem.wayne.edu

  • Collection: -

  • Maturity: Mature

Publications

  • LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.
  • Kratz EG, Walker AR, Lagardère L, Lipparini F, Piquemal JP, Andrés Cisneros G. LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. J Comput Chem. 2016 Apr 30;37(11):1019-29. doi: 10.1002/jcc.24295. Epub 2016 Jan 18. PMID: 26781073; PMCID: PMC4808410.
  • https://doi.org/10.1002/jcc.24295
  • PMID: 26781073
  • PMC: PMC4808410
  • LICHEM 1.1: Recent Improvements and New Capabilities.
  • Gökcan H, Vázquez-Montelongo EA, Cisneros GA. LICHEM 1.1: Recent Improvements and New Capabilities. J Chem Theory Comput. 2019 May 14;15(5):3056-3065. doi: 10.1021/acs.jctc.9b00028. Epub 2019 Apr 2. PMID: 30908049; PMCID: PMC6526954.
  • https://doi.org/10.1021/acs.jctc.9b00028
  • PMID: 30908049
  • PMC: PMC6526954

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