Molecular Simulation

Dataverse concerning Molecular simulation studies.

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211 to 220 of 578 Results

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_pyridine_10k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 7.2 MB - MD5: aac7f7e09e2c4278116f041386cfbe5a Cartesian coordinates of a simulation with 10000 pyridine molecules simulated at 295K in .gro format
pure_pyridine_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.3 MB - MD5: 02adbd7ba8889cf6b9bada8a6f4353c8 Cartesian coordinates of a simulation with 11466 pyridine molecules in a rectangular box 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

pure_pyridine_10k.gro

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

Unknown - 7.2 MB -

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

pure_pyridine_rectangular.gro

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

Unknown - 8.3 MB -

Cartesian coordinates of a simulation with 11466 pyridine molecules in a rectangular box simulated at 295K in .gro format

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