PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
John P. Pederson,
Jesse G. McDaniel
Abstract:PyDFT-QMMM is a Python-based package for performing hybrid quantum mechanics/molecular mechanics (QM/MM) simulations at the density functional level of theory. The program is designed to treat short-range and long-range interactions through user-specified combinations of electrostatic and mechanical embedding procedures within periodic simulation domains, providing necessary interfaces to external quantum chemistry and molecular dynamics software. To enable direct embedding of long-range electrostatics in peri… Show more
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