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391 to 400 of 587 Results
nitrophenol.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 9.1 KB - MD5: 48ffb6a0a4c1781278a4a7e1b181f325
Topology file of a p-nitrophenol molecule in .top format.
npt_biased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 3.0 KB - MD5: 5ad6fde952d089679061163ef799f63b
Simulation parameter file of the NpT equilibration step of the biased free energy simulation in .mdp format.
npt_unbiased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.5 KB - MD5: 28a8d806cac89bb969cbfcc013a53bcf
Simulation parameter file of the NpT equilibration step of the unbiased free energy simulation in .mdp format.
nvt_biased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 2.9 KB - MD5: 043ce49c734a10e14a4edc5853c8297f
Simulation parameter file of the NVT equilibration step of the biased free energy simulation in .mdp format.
nvt_pore.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.7 KB - MD5: e5af588b09739b77aaeb9c2000c2a426
Simulation parameter file of the NVT equilibration step of the pore simulation in .mdp format.
nvt_unbiased.mdp
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1.4 KB - MD5: 3883f82c9f8da2c17f6e0788f7fadfcd
Simulation parameter file of the NVT equilibration step of the unbiased free energy simulation in .mdp format.
pnp_1.top
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 1010 B - MD5: 5a066edd14f86419ae3a8f5138abea68
Main topology file of the free energy simulation with 1 p-nitrophenol molecule in 1000 water molecules in .top format.
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.
pore_clear.pms
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
TGIF File - 4.4 MB - MD5: 50481c8e23a696996e6ff51afbc5fc76
PoreMS object file of the pore without functionalization in pickle format protocol version 3.
pore_clear_slit.pms
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
TGIF File - 6.5 MB - MD5: 7677a08974492190a23ad857cd8856e7
PoreMS object file of the slit-pore without functionalization in pickle format protocol version 3.
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