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cluster.sh
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Shell Script - 307 B - MD5: 7e56a792ff215d1960621df8c6848467
Exemplary shell file for job submission on clusters to be used in combination with the PoreSim python package.
poreana.ipynb
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Jupyter Notebook - 5.5 KB - MD5: 8bd4b43a939399d2927860a30a3d8f42
Jupyter-Notebook for pore trajectory analysis using the PoreAna python package.
porems.ipynb
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Jupyter Notebook - 20.5 KB - MD5: 1e14096ab35db6cc295c68b281f32363
Jupyter-Notebook for pore system generation using the PoreMS python package.
poresim.ipynb
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Jupyter Notebook - 6.6 KB - MD5: 87fd7d7600725ed3879b7c1d690281ce
Jupyter-Notebook for pore simulation preparation for GROMACS using the PoreSim python package.
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