Molecular Simulation

Dataverse concerning Molecular simulation studies.

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241 to 250 of 578 Results

tip4p2005.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 244 B - MD5: 9cd4bb235e9a428bfdf5b413bf2a732b Cartesian coordinates of a single TIP4P2005 water molecule in .gro format.
tip4p2005.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.8 KB - MD5: 0f4261040c3dc9398b30c7a384ea805c Topology file of a TIP4P2005 water molecule in .top format.
tmsg.itp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/vnd.shana.informed.formtemplate - 6.2 KB - MD5: 10048b849ab64608e0139d9dccdcf409 Topology file of a geminal TMS surface molecule in .itp format.
tms.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 740 B - MD5: c47c84272882b44db8f3b963efb90ed0 Cartesian coordinates of a TMS surface molecule in .gro format.
tms.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 6.1 KB - MD5: d55961c6a83e6795de8359a3aedfbfef Topology file of a TMS surface molecule in .top format.
toluene.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 740 B - MD5: 4bbba4777bb18e00aa2cbb70cdec7f17 Cartesian coordinates of a single toluene molecule in .gro format.
toluene.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.0 KB - MD5: b7b24b2473fc13ee97d258b1b40262c7 Topology file of a toluene molecule in .top format.
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.
298_bcd_1_ben_1_colvar.txt Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Plain Text - 494.9 MB - MD5: f2bab1699d0266c5ff916d7b5a783de1 Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.

tip4p2005.gro

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 244 B -

Cartesian coordinates of a single TIP4P2005 water molecule in .gro format.

tip4p2005.top

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 1.8 KB -

Topology file of a TIP4P2005 water molecule in .top format.

tmsg.itp

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

application/vnd.shana.informed.formtemplate - 6.2 KB -

Topology file of a geminal TMS surface molecule in .itp format.

tms.gro

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 740 B -

Cartesian coordinates of a TMS surface molecule in .gro format.

tms.top

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 6.1 KB -

Topology file of a TMS surface molecule in .top format.

toluene.gro

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 740 B -

Cartesian coordinates of a single toluene molecule in .gro format.

toluene.top

Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

Unknown - 9.0 KB -

Topology file of a toluene molecule in .top format.

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 -

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 -

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.

298_bcd_1_ben_1_colvar.txt

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

Plain Text - 494.9 MB -

Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.

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