Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.
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May 12, 2024 - Python
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gaussian16
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Interface to use uma/omol25 NNP with Gaussian, ORCA, or GRRM (and simple optimization script)
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Aug 4, 2025 - Python
Scripts for high-throughput solvation free-energy (ΔG) estimation of POSS structures, including dataset aggregation, Gaussian 16 SMD post-processing, and validation figure reproduction.
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Mar 14, 2026 - Python
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