Acrolein solution and gas phase configurations and OpenMM inputs
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资源简介：
Dataset for acrolein solution phase and gas phase spectrum calculations with the ESPF-DRF method. Included in the dataset are: OpenMM input files for generating configurations together with the trajectory file. The extracted configurations for gas and aqueous solution simulations. QM/MM ESPF-DRF data and input files for PyESPF + PySCF for several different water models.
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Zenodo创建时间：
2024-09-09
