Molecular Simulation

Dataverse concerning Molecular simulation studies.

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241 to 250 of 587 Results

tetrahydrofuran.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 650 B - MD5: 3a8930de81656182c0cf986742d45891 Cartesian coordinates of a single tetrahydrofuran molecule in .gro format.
tetrahydrofuran.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 7.1 KB - MD5: a8a9308edcbdc84b8c9f71c6006575fa Topology file of a tetrahydrofuran molecule in .top format.
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.
Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Mar 9, 2022 Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...

tetrahydrofuran.gro

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

Unknown - 650 B -

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

tetrahydrofuran.top

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

Unknown - 7.1 KB -

Topology file of a tetrahydrofuran molecule in .top 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.

Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Mar 9, 2022

Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...

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