Molecular Simulation

Dataverse concerning Molecular simulation studies.

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

211 to 220 of 587 Results

pure_hexane_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.4 MB - MD5: ed36485e39c1189bd9a0d6e89a342fee Cartesian coordinates of a simulation with 7119 hexane molecules in a rectangular box simulated at 295K in .gro format
pure_methanol_01k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 404.4 KB - MD5: 7c597035768359a25595fdc2b18826af Cartesian coordinates of a simulation with 1000 methanol molecules simulated at 295K in .gro format
pure_methanol_05k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 2.0 MB - MD5: 24ab0c587653b2bfe58d15f9d80eb178 Cartesian coordinates of a simulation with 5000 methanol molecules simulated at 295K in .gro format
pure_methanol_10k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 3.9 MB - MD5: e86daff3b22ca70da5d06c49895840a1 Cartesian coordinates of a simulation with 10000 methanol molecules simulated at 295K in .gro format
pure_methanol_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.9 MB - MD5: 83483edb52c69e769043ddd31668ea8c Cartesian coordinates of a simulation with 22596 methanol molecules in a rectangular box simulated at 295K in .gro format
pure_min.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 506 B - MD5: 6a8db1f6b8eeba3e1beb903b7504b808 Simulation parameter file of the energy-minimization step of the pure simulation in .mdp format.
pure_npt.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.4 KB - MD5: 709aec808c9efde2ab340eacda0f0425 Simulation parameter file of the NpT equilibration step of the pure simulation in .mdp format.
pure_nvt.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.4 KB - MD5: 2710d47be689647f31b1bed77dd57137 Simulation parameter file of the NVT equilibration step of the pure simulation in .mdp format.
pure_pyridine_01k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 741.3 KB - MD5: cb26ca54294fc958ccfe31ee75834ebb Cartesian coordinates of a simulation with 1000 pyridine molecules simulated at 295K in .gro format
pure_pyridine_05k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 3.6 MB - MD5: 6baac7659561b29cdd698611277068fd Cartesian coordinates of a simulation with 5000 pyridine molecules simulated at 295K in .gro format

pure_hexane_rectangular.gro

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

Unknown - 9.4 MB -

Cartesian coordinates of a simulation with 7119 hexane molecules in a rectangular box simulated at 295K in .gro format

pure_methanol_01k.gro

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

Unknown - 404.4 KB -

Cartesian coordinates of a simulation with 1000 methanol molecules simulated at 295K in .gro format

pure_methanol_05k.gro

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

Unknown - 2.0 MB -

Cartesian coordinates of a simulation with 5000 methanol molecules simulated at 295K in .gro format

pure_methanol_10k.gro

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

Unknown - 3.9 MB -

Cartesian coordinates of a simulation with 10000 methanol molecules simulated at 295K in .gro format

pure_methanol_rectangular.gro

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

Unknown - 8.9 MB -

Cartesian coordinates of a simulation with 22596 methanol molecules in a rectangular box simulated at 295K in .gro format

pure_min.mdp

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

Unknown - 506 B -

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

pure_npt.mdp

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

Unknown - 1.4 KB -

Simulation parameter file of the NpT equilibration step of the pure simulation in .mdp format.

pure_nvt.mdp

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

Unknown - 1.4 KB -

Simulation parameter file of the NVT equilibration step of the pure simulation in .mdp format.

pure_pyridine_01k.gro

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

Unknown - 741.3 KB -

Cartesian coordinates of a simulation with 1000 pyridine molecules simulated at 295K in .gro format

pure_pyridine_05k.gro

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

Unknown - 3.6 MB -

Cartesian coordinates of a simulation with 5000 pyridine molecules simulated at 295K in .gro format

Add Data

Share Dataverse

Link Dataverse

Reset Modifications