Janus

Janus implements adaptive quantum mechanics/molecular mechanics (QM/MM) methods to enable on-the-fly reassignment of the QM region for dynamic treatment of systems with nonlocalized active centers.

Key Features:

• Adaptive QM/MM methods: Implements adaptive QM/MM approaches that enable the QM region to change during simulations.
• Dynamic system treatment: Enables dynamic treatment of systems with nonlocalized or mobile active centers.
• Modular Python library: Provided as a modular, extensible Python library that implements various existing adaptive methods.
• Psi4 integration: Interfaces with Psi4 for quantum chemical calculations.
• OpenMM integration: Interfaces with OpenMM for molecular dynamics simulations.
• Extensibility and integration: Modular infrastructure and a Python API support integration with other molecular codes and development of custom adaptive approaches.

Scientific Applications:

• Computational chemistry and molecular modeling: Supports simulations and studies requiring adaptive QM/MM treatments.
• Simulations of nonlocalized active centers: Applied to systems where active regions are mobile or nonlocalized and the QM region must adapt.
• Method development and benchmarking: Enables implementation, development, and benchmarking of existing and novel adaptive QM/MM algorithms.

Methodology:

Implements adaptive QM/MM algorithms with on-the-fly QM region reassignment, delegates quantum chemical calculations to Psi4 and molecular dynamics to OpenMM, and is implemented as a modular Python library with a Python API for integration and customization.