Molecular Simulation

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41 to 50 of 587 Results

cyclopentane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 10.3 KB - MD5: 5ece990a46f20b6a1c73d8b30dcb0734 Topology file of a cyclopentane molecule in .top format.
environment_thermoml.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 101 B - MD5: 0bf13126a4f177cc7d20ed9467ef5924 conda environment yaml file to install openff evaluator to read thermoML xml files. Use the command: conda env create -f environment.yml
environment.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 357 B - MD5: dcc85ffa596273663e27050226689fff Conda environment Yaml File to set up a conda environment to run example notebooks and get the versions of the code which was used to generate pore and all used packages. Terminal Command to set up environment with conda: conda env create -f environment.yml
ethanol.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 469 B - MD5: 800972437b43454cf20c7ed17b585389 Cartesian coordinates of a single ethanol molecule in .gro format.
ethanol.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 5.1 KB - MD5: cd93a5ddecd78ef1346b3ae0fa373b3a Topology file of a ethanol molecule in .top format.
exp_data_diffusion.yml Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/x-yaml - 14.1 KB - MD5: e9bbc2546d55e38b9fb2dc1439a5fc69 Experimental mean diffusion which were used for comparison with simulation data in yaml format. The file contains the mean density at a temperature over different references for all considered molecules with the standard deviation, the number of data points and the reference at 1...
generate_pore.ipynb Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Jupyter Notebook - 15.9 KB - MD5: f93613c78c2c28c6075480d22f0527aa notebook to generate the pore which was used for the simulations. The porems package is needed. Please set the environment with the yaml file in the data set
grid.itp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' application/vnd.shana.informed.formtemplate - 1.6 KB - MD5: b761c8afe21af2f07235ff893ccdf671 Topology file of all used grid molecules of the pore systems in .itp format.
heptane.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.1 KB - MD5: 114c9274ab4a6e152611173cdd733b6f Cartesian coordinates of a single heptane molecule in .gro format.
heptane.top Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 12.9 KB - MD5: b52a3e95da9b1aae4d537a189268b9f8 Topology file of a heptane molecule in .top format.

cyclopentane.top

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

Unknown - 10.3 KB -

Topology file of a cyclopentane molecule in .top format.

environment_thermoml.yml

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

application/x-yaml - 101 B -

conda environment yaml file to install openff evaluator to read thermoML xml files. Use the command: conda env create -f environment.yml

environment.yml

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

application/x-yaml - 357 B -

Conda environment Yaml File to set up a conda environment to run example notebooks and get the versions of the code which was used to generate pore and all used packages. Terminal Command to set up environment with conda: conda env create -f environment.yml

ethanol.gro

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

Unknown - 469 B -

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

ethanol.top

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

Unknown - 5.1 KB -

Topology file of a ethanol molecule in .top format.

exp_data_diffusion.yml

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

application/x-yaml - 14.1 KB -

Experimental mean diffusion which were used for comparison with simulation data in yaml format. The file contains the mean density at a temperature over different references for all considered molecules with the standard deviation, the number of data points and the reference at 1...

generate_pore.ipynb

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

Jupyter Notebook - 15.9 KB -

notebook to generate the pore which was used for the simulations. The porems package is needed. Please set the environment with the yaml file in the data set

grid.itp

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

application/vnd.shana.informed.formtemplate - 1.6 KB -

Topology file of all used grid molecules of the pore systems in .itp format.

heptane.gro

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

Unknown - 1.1 KB -

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

heptane.top

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

Unknown - 12.9 KB -

Topology file of a heptane molecule in .top format.

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