Institute of Thermodynamics and Thermal Process Engineering

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7,681 to 7,690 of 8,083 Results

min_pore.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 988 B - MD5: a1368b8478281f24c6626e425164d46d Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.
min_unbiased.mdp Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 848 B - MD5: 55145d59b6e51dc9fabcbfdf0f76a5e4 Simulation parameter file of the energy-minimization step of the unbiased free energy simulation in .mdp format.
nitrophenol.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 779 B - MD5: 47c5b6d5d53c9a8a87e2dab9c41ea9fa Cartesian coordinates of a single p-nitrophenol molecule in .gro format.
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.

min_pore.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 988 B -

Simulation parameter file of the energy-minimization step of the pore simulation in .mdp format.

min_unbiased.mdp

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 848 B -

Simulation parameter file of the energy-minimization step of the unbiased free energy simulation in .mdp format.

nitrophenol.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 779 B -

Cartesian coordinates of a single p-nitrophenol molecule in .gro format.

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 -

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 -

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 -

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 -

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 -

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 -

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 -

Main topology file of the free energy simulation with 1 p-nitrophenol molecule in 1000 water molecules in .top format.

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