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1. Nanoreactor + Langevin Integrator fo... Nanoreactor + Langevin Integrator for the Atomic Simulation Environment (ASE)

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   """ Nanoreactor + Langevin Integrator

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   Wang, LP., Titov, A., McGibbon, R. et al. Discovering chemistry with an ab initio nanoreactor. Nature Chem 6, 1044-1048 (2014). https://doi.org/10.1038/nchem.2099

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   """

2. Monte Carlo Barostat + Langevin Inte... Monte Carlo Barostat + Langevin Integrator for the Atomic Simulation Environment (ASE)

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   """ Monte Carlo Barostat + Langevin Integrator

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   Based on:

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   OpenMM implementation

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   https://github.com/openmm/openmm/blob/master/openmmapi/src/MonteCarloBarostatImpl.cpp

3. SmileyMCPB SmileyMCPB Public

   An MCP bundle toolkit for manipulating and interpreting SMILES strings

   Python 2

4. mol-mcp mol-mcp Public

   Modular tools and agents for computational chemistry tasks

   Python