Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' (doi:10.18419/darus-3067)

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Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

doi:10.18419/darus-3067

DaRUS

2023-09-21

1

Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1

Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

doi:10.18419/darus-3067

Kraus, Hamzeh (Universität Stuttgart)

Högler, Marc (Universität Stuttgart)

Hansen, Niels (Universität Stuttgart)

358283783 - SFB 1333

DaRUS

Högler, Marc

Hansen, Niels

Kraus, Hamzeh

2022-07-19

https://doi.org/10.18419/darus-3067

Chemistry, Computer and Information Science, Molecular Dynamics Simulation

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. For the bulk phase additional constant-pressure simulations are conducted. The provided structure files are for an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Results of density and diffusion profiles of pore systems are provided in hdf5 format to be processed with the PoreAna python package.

Kraus, Hamzeh, Högler, Marc, & Hansen, Niels. (2022). PoreAna: 0.2.2 (v0.2.2). Zenodo. <a href="https://doi.org/10.5281/zenodo.5959496">https://doi.org/10.5281/zenodo.5959496</a>

Kraus, Hamzeh; Högler, Marc; Hansen, Niels (2023): Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models. In: Journal of Physical Chemistry C, 127, 14374-14388.

10.1021/acs.jpcc.3c01974

Kraus, Hamzeh; Högler, Marc; Hansen, Niels (2023): Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models. In: Journal of Physical Chemistry C, 127, 14374-14388.

Label:

environment.yml

Text:

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

application/x-yaml

Label:

results_notebook.ipynb

Text:

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

application/x-ipynb+json

Label:

box_rectangular_1-butanol_density.h5

Text:

Center of mass density profiles of 1-butanol from a simulation of an rectangular box with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_1-butanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of 1-butanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_1-butanol_01k.gro

Text:

Cartesian coordinates of a simulation with 1000 1-butanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-butanol_05k.gro

Text:

Cartesian coordinates of a simulation with 10000 1-butanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-butanol_10k.gro

Text:

Cartesian coordinates of a simulation with 5000 1-butanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-butanol_rectangular.gro

Text:

Cartesian coordinates of a simulation with 9956 1-butanol molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_1-propanol_density.h5

Text:

Center of mass density profiles of 1-propanol from a simulation of an rectangular box with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_1-propanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of 1-propanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_1-propanol_01k.gro

Text:

Cartesian coordinates of a simulation with 1000 1-propanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-propanol_05k.gro

Text:

Cartesian coordinates of a simulation with 5000 1-propanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-propanol_10k.gro

Text:

Cartesian coordinates of a simulation with 10000 1-propanol molecules simulated at 295K in .gro format.

application/octet-stream

Label:

pure_1-propanol_rectangular.gro

Text:

Cartesian coordinates of a simulation with 12216 1-propanol molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_benzene_density.h5

Text:

Center of mass density profiles of benzene from a simulation of an rectangular box with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_benzene_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of benzene along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_benzene_01k.gro

Text:

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

application/octet-stream

Label:

pure_benzene_05k.gro

Text:

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

application/octet-stream

Label:

pure_benzene_10k.gro

Text:

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

application/octet-stream

Label:

pure_benzene_rectangular.gro

Text:

Cartesian coordinates of a simulation with 10206 benzene molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_cyclohexane_density.h5

Text:

Center of mass density profiles of cyclohexane from a simulation of an rectangular box with pure cyclohexane simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_cyclohexane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of cyclohexane along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure cyclohexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_cyclohexane_01k.gro

Text:

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

application/octet-stream

Label:

pure_cyclohexane_05k.gro

Text:

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

application/octet-stream

Label:

pure_cyclohexane_10k.gro

Text:

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

application/octet-stream

Label:

pure_cyclohexane_rectangular.gro

Text:

Cartesian coordinates of a simulation with 8437 cyclohexane molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_cyclopentane_density.h5

Text:

Center of mass density profiles of cyclopentane from a simulation of an rectangular box with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_cyclopentane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of cyclopentane along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_cyclopentane_01k.gro

Text:

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

application/octet-stream

Label:

pure_cyclopentane_05k.gro

Text:

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

application/octet-stream

Label:

pure_cyclopentane_10k.gro

Text:

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

application/octet-stream

Label:

pure_cyclopentane_rectangular.gro

Text:

Cartesian coordinates of a simulation with 9728 cyclopentane molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_ethanol_density.h5

Text:

Center of mass density profiles of ethanol from a simulation of an rectangular box with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_ethanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of ethanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_ethanol_01k.gro

Text:

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

application/octet-stream

Label:

pure_ethanol_05k.gro

Text:

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

application/octet-stream

Label:

pure_ethanol_10k.gro

Text:

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

application/octet-stream

Label:

pure_ethanol_rectangular.gro

Text:

Cartesian coordinates of a simulation with 15808 ethanol molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_heptane_density.h5

Text:

Center of mass density profiles of heptane from a simulation of an rectangular box with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_heptane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of heptane along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_heptane_01k.gro

Text:

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

application/octet-stream

Label:

pure_heptane_05k.gro

Text:

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

application/octet-stream

Label:

pure_heptane_10k.gro

Text:

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

application/octet-stream

Label:

pure_heptane_rectangular.gro

Text:

Cartesian coordinates of a simulation with 6351 heptane molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_hexane_density.h5

Text:

Center of mass density profiles of hexane from a simulation of an rectangular box with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_hexane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of hexane along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_hexane_01k.gro

Text:

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

application/octet-stream

Label:

pure_hexane_05k.gro

Text:

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

application/octet-stream

Label:

pure_hexane_10k.gro

Text:

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

application/octet-stream

Label:

pure_hexane_rectangular.gro

Text:

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

application/octet-stream

Label:

box_rectangular_methanol_density.h5

Text:

Center of mass density profiles of methanol from a simulation of an rectangular box with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_methanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of methanol along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_methanol_01k.gro

Text:

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

application/octet-stream

Label:

pure_methanol_05k.gro

Text:

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

application/octet-stream

Label:

pure_methanol_10k.gro

Text:

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

application/octet-stream

Label:

pure_methanol_rectangular.gro

Text:

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

application/octet-stream

Label:

box_rectangular_pyridine_density.h5

Text:

Center of mass density profiles of pyridine from a simulation of an rectangular box with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_pyridine_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of pyridine along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_pyridine_01k.gro

Text:

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

application/octet-stream

Label:

pure_pyridine_05k.gro

Text:

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

application/octet-stream

Label:

pure_pyridine_10k.gro

Text:

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

application/octet-stream

Label:

pure_pyridine_rectangular.gro

Text:

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

application/octet-stream

Label:

box_rectangular_pyrrole_density.h5

Text:

Center of mass density profiles of pyrrole from a simulation of an rectangular box with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_pyrrole_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of pyrrole along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_pyrrole_01k.gro

Text:

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

application/octet-stream

Label:

pure_pyrrole_05k.gro

Text:

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

application/octet-stream

Label:

pure_pyrrole_10k.gro

Text:

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

application/octet-stream

Label:

pure_pyrrole_rectangular.gro

Text:

Cartesian coordinates of a simulation with 13666 pyrrole molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_tetrahydrofuran_density.h5

Text:

Center of mass density profiles of tetrahydrofuran from a simulation of an rectangular box with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_tetrahydrofuran_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of tetrahydrofuran along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_tetrahydrofuran_rectangular.gro

Text:

Cartesian coordinates of a simulation with 11317 tetrahydrofuran molecules in a rectangular box simulated at 295K in .gro format

application/octet-stream

Label:

box_rectangular_toluene_density.h5

Text:

Center of mass density profiles of toluene from a simulation of an rectangular box with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_toluene_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of toluene along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_toluene_01k.gro

Text:

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

application/octet-stream

Label:

pure_toluene_05k.gro

Text:

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

application/octet-stream

Label:

pure_toluene_10k.gro

Text:

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

application/octet-stream

Label:

pure_toluene_rectangular.gro

Text:

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

application/octet-stream

Label:

box_rectangular_water_density.h5

Text:

Center of mass density profiles of water from a simulation of an rectangular box with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

box_rectangular_water_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of a rectangular box with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

pure_water_rectangular.gro

Text:

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

application/octet-stream

Label:

exp_data_diffusion.yml

Text:

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 bar.

application/x-yaml

Label:

read_exp_data.ipynb

Text:

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

application/x-ipynb+json

Label:

1-butanol.gro

Text:

Cartesian coordinates of a single 1-butanol molecule in .gro format.

application/octet-stream

Label:

1-butanol.top

Text:

Topology file of a 1-butanol molecule in .top format.

application/octet-stream

Label:

1-propanol.gro

Text:

Cartesian coordinates of a single 1-propanol molecule in .gro format.

application/octet-stream

Label:

1-propanol.top

Text:

Topology file of a 1-propanol molecule in .top format.

application/octet-stream

Label:

benzene.gro

Text:

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

application/octet-stream

Label:

benzene.top

Text:

Topology file of a benzene molecule in .top format.

application/octet-stream

Label:

cyclohexane.gro

Text:

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

application/octet-stream

Label:

cyclohexane.top

Text:

Topology file of a cyclohexane molecule in .top format.

application/octet-stream

Label:

cyclopentane.gro

Text:

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

application/octet-stream

Label:

cyclopentane.top

Text:

Topology file of a cyclopentane molecule in .top format.

application/octet-stream

Label:

ethanol.gro

Text:

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

application/octet-stream

Label:

ethanol.top

Text:

Topology file of a ethanol molecule in .top format.

application/octet-stream

Label:

heptane.gro

Text:

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

application/octet-stream

Label:

heptane.top

Text:

Topology file of a heptane molecule in .top format.

application/octet-stream

Label:

hexane.gro

Text:

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

application/octet-stream

Label:

hexane.top

Text:

Topology file of a hexane molecule in .top format.

application/octet-stream

Label:

methanol.gro

Text:

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

application/octet-stream

Label:

methanol.top

Text:

Topology file of a methanol molecule in .top format.

application/octet-stream

Label:

pyridine.gro

Text:

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

application/octet-stream

Label:

pyridine.top

Text:

Topology file of a pyridine molecule in .top format.

application/octet-stream

Label:

pyrrole.gro

Text:

Topology file of a pyrrole molecule in .top format.

application/octet-stream

Label:

pyrrole.top

Text:

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

application/octet-stream

Label:

tetrahydrofuran.gro

Text:

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

application/octet-stream

Label:

tetrahydrofuran.top

Text:

Topology file of a tetrahydrofuran molecule in .top format.

application/octet-stream

Label:

toluene.gro

Text:

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

application/octet-stream

Label:

toluene.top

Text:

Topology file of a toluene molecule in .top format.

application/octet-stream

Label:

tip4p2005.gro

Text:

Cartesian coordinates of a single TIP4P2005 water molecule in .gro format.

application/octet-stream

Label:

tip4p2005.top

Text:

Topology file of a TIP4P2005 water molecule in .top format.

application/octet-stream

Label:

pore_ideal_1-butanol.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure 1-butanol simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_1-butanol.ndx

Text:

Index file of a simulation of an ideal pore with pure 1-butanol simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_1-butanol.top

Text:

Main topology file of a simulation of an ideal pore with pure 1-butanol simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_1-butanol_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of 1-butanol from a simulation of an ideal pore with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-butanol_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-butanol_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of 1-butanol within the pore determined using the Einstein method from a simulation of an ideal pore with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-butanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of 1-butanol along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure 1-butanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-propanol.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure 1-propanol simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_1-propanol.ndx

Text:

Index file of a simulation of an ideal pore with pure 1-propanol simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_1-propanol.top

Text:

Main topology file of a simulation of an ideal pore with pure 1-propanol simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_1-propanol_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of 1-propanol from a simulation of an ideal pore with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-propanol_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-propanol_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of 1-propanol within the pore determined using the Einstein method from a simulation of an ideal pore with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_1-propanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of 1-propanol along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure 1-propanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_benzene.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure benzene simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_benzene.ndx

Text:

Index file of a simulation of an ideal pore with pure benzene simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_benzene.top

Text:

Main topology file of a simulation of an ideal pore with pure benzene simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_benzene_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of benzene from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_benzene_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_benzene_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of benzene within the pore determined using the Einstein method from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_benzene_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of benzene along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure benzene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclohexane.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure cyclohexane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_cyclohexane.ndx

Text:

Index file of a simulation of an ideal pore with pure cyclohexane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_cyclohexane.top

Text:

Main topology file of a simulation of an ideal pore with pure cyclohexane simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_cyclohexane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of cyclohexane from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclohexane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclohexane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of cyclohexane within the pore determined using the Einstein method from a simulation of an ideal pore with pure cyclohexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclohexane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of cyclohexane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure cyclohexanesimulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_cyclopentane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of cyclopentane from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_cyclopentane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_cyclopentane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of cyclopentane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_cyclopentane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of cyclopentane along the simulation box determined using the Smoluchowski method from a simulation of an amorphous pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclopentane.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure cyclopentane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_cyclopentane.ndx

Text:

Index file of a simulation of an ideal pore with pure cyclopentane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_cyclopentane.top

Text:

Main topology file of a simulation of an ideal pore with pure cyclopentane simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_cyclopentane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of cyclopentane from a simulation of an ideal pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclopentane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclopentane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of cyclopentane within the pore determined using the Einstein method from a simulation of an ideal pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_cyclopentane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of cyclopentane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure cyclopentane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_ethanol.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure ethanol simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_ethanol.ndx

Text:

Index file of a simulation of an ideal pore with pure ethanol simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_ethanol.top

Text:

Main topology file of a simulation of an ideal pore with pure ethanol simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_ethanol_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of ethanol from a simulation of an ideal pore with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_ethanol_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_ethanol_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of ethanol within the pore determined using the Einstein method from a simulation of an ideal pore with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_ethanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of ethanol along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure ethanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_heptane.gro

Text:

Cartesian coordinates of a simulation of an amorphous pore with pure heptane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_amorph_heptane.ndx

Text:

Index file of a simulation of an amorphous pore with pure heptane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_amorph_heptane.top

Text:

Main topology file of a simulation of an amorphous pore with pure heptane simulated at 295K in .top format.

application/octet-stream

Label:

pore_amorph_heptane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of heptane from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_heptane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_heptane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of heptane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_heptane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of heptane along the simulation box determined using the Smoluchowski method from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_heptane.gro

Text:

Cartesian coordinates of a simulation of an amorphous pore with pure heptane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_heptane.ndx

Text:

Index file of a simulation of an amorphous pore with pure heptane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_heptane.top

Text:

Main topology file of a simulation of an amorphous pore with pure heptane simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_heptane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of heptane from a simulation of an amorphous pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_heptane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_heptane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of heptane within the pore determined using the Einstein method from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_heptane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of heptane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure heptane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_hexane.gro

Text:

Cartesian coordinates of a simulation of an amorphous pore with pure hexane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_amorph_hexane.ndx

Text:

Index file of a simulation of an amorphous pore with pure hexane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_amorph_hexane.top

Text:

Main topology file of a simulation of an amorphous pore with pure hexane simulated at 295K in .top format.

application/octet-stream

Label:

pore_amorph_hexane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of hexane from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_hexane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_hexane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of heptane within the pore determined using the Einstein method from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_amorph_hexane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of heptane along the simulation box determined using the Smoluchowski method from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_hexane.gro

Text:

Cartesian coordinates of a simulation of an amorphous pore with pure hexane simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_hexane.ndx

Text:

Index file of a simulation of an amorphous pore with pure hexane simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_hexane.top

Text:

Main topology file of a simulation of an amorphous pore with pure hexane simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_hexane_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of hexane from a simulation of an amorphous pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_hexane_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_hexane_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of hexane within the pore determined using the Einstein method from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_hexane_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of hexane along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure hexane simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_methanol.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure methanol simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_methanol.ndx

Text:

Index file of a simulation of an ideal pore with pure methanol simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_methanol.top

Text:

Main topology file of a simulation of an ideal pore with pure methanol simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_methanol_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of methanol from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_methanol_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_methanol_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of methanol within the pore determined using the Einstein method from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_methanol_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of methanol along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure methanol simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyridine.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure pyridine simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_pyridine.ndx

Text:

Index file of a simulation of an ideal pore with pure pyridine simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_pyridine.top

Text:

Main topology file of a simulation of an ideal pore with pure pyridine simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_pyridine_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of pyridine from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyridine_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyridine_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of pyridine within the pore determined using the Einstein method from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyridine_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of pyridine along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure pyridine simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyrrole.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure pyrrole simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_pyrrole.ndx

Text:

Index file of a simulation of an ideal pore with pure pyrrole simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_pyrrole.top

Text:

Main topology file of a simulation of an ideal pore with pure pyrrole simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_pyrrole_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of pyrrole from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyrrole_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyrrole_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of pyrrole within the pore determined using the Einstein method from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_pyrrole_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of pyrrole along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure pyrrole simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_tetrahydrofuran.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_tetrahydrofuran.ndx

Text:

Index file of a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_tetrahydrofuran.top

Text:

Main topology file of a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_tetrahydrofuran_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of tetrahydrofuran from a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_tetrahydrofuran_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_tetrahydrofuran_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of tetrahydrofuran within the pore determined using the Einstein method from a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_tetrahydrofuran_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of tetrahydrofuran along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure tetrahydrofuran simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_toluene.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure toluene simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_toluene.ndx

Text:

Index file of a simulation of an ideal pore with pure toluene simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_toluene.top

Text:

Main topology file of a simulation of an ideal pore with pure toluene simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_toluene_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of toluene from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_toluene_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_toluene_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of toluene within the pore determined using the Einstein method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_toluene_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of toluene along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure toluene simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_water.gro

Text:

Cartesian coordinates of a simulation of an ideal pore with pure water simulated at 295K in .gro format.

application/octet-stream

Label:

pore_ideal_water.ndx

Text:

Index file of a simulation of an ideal pore with pure water simulated at 295K in .ndx format.

application/octet-stream

Label:

pore_ideal_water.top

Text:

Main topology file of a simulation of an ideal pore with pure water simulated at 295K in .top format.

application/octet-stream

Label:

pore_ideal_water_density.h5

Text:

Density profiles inside and outside the pore of the center of mass of water from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_water_density_sioh.h5

Text:

Density profiles inside and outside the pore of the oxygen atoms of the surface-silanol groups from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_water_diffusion_einstein.h5

Text:

Radial diffusion profile of the center of mass of water within the pore determined using the Einstein method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

pore_ideal_water_diffusion_smoluchowski.h5

Text:

Diffusion profile of the center of mass of water along the simulation box determined using the Smoluchowski method from a simulation of an ideal pore with pure water simulated at 295K in HDF5 format.

application/x-h5

Label:

generate_pore.ipynb

Text:

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

application/x-ipynb+json

Label:

grid.itp

Text:

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

application/vnd.shana.informed.formtemplate

Label:

pore_amorph.pms

Text:

PoreMS object file of the amorphous pore in pickle format protocol version 3.

application/octet-stream

Label:

pore_amorph.yml

Text:

PoreMS pore system properties of the amorphous pore in YAML format.

application/x-yaml

Label:

pore_ideal.pms

Text:

PoreMS object file of the ideal pore in pickle format protocol version 3.

application/octet-stream

Label:

pore_ideal.yml

Text:

PoreMS pore system properties of the ideal pore in YAML format.

application/x-yaml

Label:

pure_min.mdp

Text:

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

application/octet-stream

Label:

pure_npt.mdp

Text:

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

application/octet-stream

Label:

pure_nvt.mdp

Text:

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

application/octet-stream

Label:

pure_run_npt.mdp

Text:

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

application/octet-stream

Label:

pure_run_nvt.mdp

Text:

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

application/octet-stream

Label:

pore_min.mdp

Text:

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

application/octet-stream

Label:

pore_nvt.mdp

Text:

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

application/octet-stream

Label:

pore_run.mdp

Text:

Simulation parameter file of the production step of the pore simulation in .mdp format.

application/octet-stream

Label:

tms.gro

Text:

Cartesian coordinates of a TMS surface molecule in .gro format.

application/octet-stream

Label:

tms.top

Text:

Topology file of a TMS surface molecule in .top format.

application/octet-stream

Label:

tmsg.itp

Text:

Topology file of a geminal TMS surface molecule in .itp format.

application/vnd.shana.informed.formtemplate

Label:

environment_thermoml.yml

Text:

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

application/x-yaml

Label:

kraus_et_al_jpcc_127_2023_14374.xml

Text:

Simulated bulk diffusion and density of several molecules in thermoml format

text/xml

Label:

open_thermoml.ipynb

Text:

Notebook to read the thermoml file with openff. Please set up first the environment with the yaml file

application/x-ipynb+json