Molecular Simulation

Dataverse concerning Molecular simulation studies.

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231 to 240 of 578 Results

pure_toluene_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 8.4 MB - MD5: 64c4f9e9eef19144212ac36192d70c53 Cartesian coordinates of a simulation with 8474 toluene molecules in a rectangular box simulated at 295K in .gro format
pure_water_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 13.4 MB - MD5: 5dfabde38774cf16e21ff94d49188263 Cartesian coordinates of a simulation with 50904 water molecules in a rectangular box simulated at 295K in .gro format
pyridine.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 560 B - MD5: 06dfaf3de5baea7cd3de534d40933c8e Cartesian coordinates of a single pyridine molecule in .gro format.
pyridine.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 6.6 KB - MD5: d184ac5c8897bb4d42507116ce9cc137 Topology file of a pyridine molecule in .top format.
pyrrole.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 515 B - MD5: 3626c1ebd3bfb6b591555fe96e5346b4 Topology file of a pyrrole molecule in .top format.
pyrrole.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 6.4 KB - MD5: ea9c51bd7c05a3cf3ff041ba4caacc93 Cartesian coordinates of a single pyrrole molecule in .gro format.
read_exp_data.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 56.0 KB - MD5: 5415e023aab0f80edfcc76533cce0576 notebook to read the yaml files with the experimental data which would be used for comparison with simulation data
results_notebook.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 20.8 KB - MD5: b37712161dac5c4955ad654c64cb0b77 Example notebook to display results and plots of the publication. Please run "conda env create -f environment.yml" with the environment file in the data set to install all necessary packages for the example notebook
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.

pure_toluene_rectangular.gro

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

Unknown - 8.4 MB -

Cartesian coordinates of a simulation with 8474 toluene molecules in a rectangular box simulated at 295K in .gro format

pure_water_rectangular.gro

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

Unknown - 13.4 MB -

Cartesian coordinates of a simulation with 50904 water molecules in a rectangular box simulated at 295K in .gro format

pyridine.gro

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

Unknown - 560 B -

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

pyridine.top

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

Unknown - 6.6 KB -

Topology file of a pyridine molecule in .top format.

pyrrole.gro

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

Unknown - 515 B -

Topology file of a pyrrole molecule in .top format.

pyrrole.top

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

Unknown - 6.4 KB -

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

read_exp_data.ipynb

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

Jupyter Notebook - 56.0 KB -

notebook to read the yaml files with the experimental data which would be used for comparison with simulation data

results_notebook.ipynb

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

Jupyter Notebook - 20.8 KB -

Example notebook to display results and plots of the publication. Please run "conda env create -f environment.yml" with the environment file in the data set to install all necessary packages for the example notebook

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.

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