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.

231 to 240 of 587 Results

pure_toluene_05k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 4.9 MB - MD5: da71032863e5c0211368e9a25c5415a1 Cartesian coordinates of a simulation with 5000 toluene molecules simulated at 295K in .gro format
pure_toluene_10k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.9 MB - MD5: 8550246daa9bcda6ae855e21ed34deb7 Cartesian coordinates of a simulation with 10000 toluene molecules simulated at 295K in .gro format
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

pure_toluene_05k.gro

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

Unknown - 4.9 MB -

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

pure_toluene_10k.gro

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

Unknown - 9.9 MB -

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

Add Data

Share Dataverse

Link Dataverse

Reset Modifications