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1 to 10 of 236 Results
create_configs.bash
Aug 3, 2022 - Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state'
Unknown - 842 B - MD5: 069f4e0cfa462b110a08612d877ae2f3
npt_gibbs_ensemble.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 - 1.0 KB - MD5: 2351abab379ef3828241e6f868a9d61d
Raspa input file for npt-gibbs ensemble
regular_GCMC.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 - 1.0 KB - MD5: e435fb97750a3d8644c89e9dcce9e7af
Raspa input file for GCMC
res_5_0_replicas.data
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 - 23.1 KB - MD5: c05acd2fad06a576dedbac80067dd332
Results simulation
res_c-c_replicas.data
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 - 19.4 KB - MD5: fc4c380619495dad61ae5c112eea0b68
Results simulation
sim_psd.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 - 619 B - MD5: e24e8165096b4671e8a257cf85382204
Raspa input file for pore size distribution
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
298_bcd_1_ben_1_biased_bound.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 212.9 KB - MD5: b9e5417ddd7c9affc2feebe009cfccf9
Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.
298_bcd_1_ben_1_biased_unbound.gro
Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Unknown - 203.0 KB - MD5: 330bbb94560508ce8953d0dec6fa9ff6
Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.
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