SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"
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1,031 to 1,040 of 1,102 Results
sim_surf.input
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Unknown - 492 B - MD5: d3f733e74a03f02b0a9f0e064540303d
Raspa input file for surface calculation
sim_void.input
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Unknown - 502 B - MD5: f938c8e4f94d0203ba48d8779c1afe19
Raspa input file for void fraction simulation
summarize_psds.ipynb
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Jupyter Notebook - 11.1 KB - MD5: 3fca0530f91272f59e0f3c436a0365b9
summary.dat
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Fixed Field Text Data - 907.1 KB - MD5: bf6911d52cad6370199d20c163e589c7
Contains all pore size distributions from raspa simulations
void_surface.csv
Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
Tabular Data - 2.7 KB - 7 Variables, 33 Observations - UNF:6:sAtsmOFkS+ewE4V0FDJydw==
Results simulation
CB7.gro
Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Unknown - 5.6 KB - MD5: 09821d8211a26494894920b1b5d544b5
Cartesian coordinates of the host molecule CB7 in .gro format.
CB7.top
Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Unknown - 81.9 KB - MD5: 9e220cac8149daef0465ee4e3f0399fb
Topology file of the host molecule CB7 in .top format.
CB8.gro
Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Unknown - 6.4 KB - MD5: ecbaf94327d0ac6087a430301564c398
Cartesian coordinates of the host molecule CB8 in .gro format.
CB8.top
Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Unknown - 93.2 KB - MD5: 5b340db669d8cd2d04ccefa1fe064ba8
Topology file of the host molecule CB8 in .top format.
FreeEnergyProfiles_Chargescheme.pdf
FreeEnergyProfiles_Chargescheme.pdf
Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'
Adobe PDF - 21.3 KB - MD5: c2ee06a80c3f45654ca23c096a8bc632
Free energy profiles from US simulations for ligands G1 and GT1 based upon different charge schemes
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