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The molecular mechanics (MM) program Iphigenie provides a broad range of molecular dynamics (MD) methods and technologies, including polarizable force fields (PMM), the HADES reaction field, and QM/(P)MM hybrid simulations.
Features
- structure adapted fast multipole method SAMM
- HADES reactionfield
- QM/MM simulations with polarizable force fields (DFT/PMM interface to CPMD <http://www.cpmd.org>)
- Generalized ensemble methods: temperature and Hamiltonian replica exchange MD
- simulated tempering and solute tempering
- native support for the `plugin metadynamics` PLUMED <http://www.plumed-code.org>)
- support for Gaussian distributed charges and dipoles
- four, five and six-point polarizable water models
- job farming
- xml input
License
GNU General Public License version 3.0 (GPLv3)Follow Iphigenie
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