qm-mm
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A collection of Nerual Network Models for chemistry
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May 29, 2024
NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
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Sep 14, 2018 - Jupyter Notebook
RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.
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Mar 22, 2024 - Python
MM code for QM people
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Sep 20, 2017 - C++
Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.
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Mar 29, 2021 - Roff
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