Molecular Simulation

Dataverse concerning Molecular simulation studies.

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221 to 230 of 587 Results

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_pyrrole_01k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 673.9 KB - MD5: bc6a93b14f7c0ce9b5b01d89f757daa9 Cartesian coordinates of a simulation with 1000 pyrrole molecules simulated at 295K in .gro format
pure_pyrrole_05k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 3.3 MB - MD5: c2030175eaf4dfb56fbbb3c4fd912d7f Cartesian coordinates of a simulation with 5000 pyrrole molecules simulated at 295K in .gro format
pure_pyrrole_10k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 6.6 MB - MD5: c904ebabdef2c261acee8ae44fd55dc8 Cartesian coordinates of a simulation with 10000 pyrrole molecules simulated at 295K in .gro format
pure_pyrrole_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.0 MB - MD5: 90e664c6620d45b43321953c14af8966 Cartesian coordinates of a simulation with 13666 pyrrole molecules in a rectangular box simulated at 295K in .gro format
pure_run_npt.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.4 KB - MD5: 472a124bd92603ae0f4103a31082fc4f Simulation parameter file of the NpT production step of the pure simulation in .mdp format.
pure_run_nvt.mdp Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1.3 KB - MD5: d51ba41920f5e51160edbf7b03c9dee1 Simulation parameter file of the NVT production step of the pure simulation in .mdp format.
pure_tetrahydrofuran_rectangular.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 9.7 MB - MD5: 401651df2e20ba3c65dc571cae7f4044 Cartesian coordinates of a simulation with 11317 tetrahydrofuran molecules in a rectangular box simulated at 295K in .gro format
pure_toluene_01k.gro Sep 21, 2023 - Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models' Unknown - 1010.8 KB - MD5: d2c6edc7a262819a26622d8752937c82 Cartesian coordinates of a simulation with 1000 toluene 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

pure_pyrrole_01k.gro

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

Unknown - 673.9 KB -

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

pure_pyrrole_05k.gro

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

Unknown - 3.3 MB -

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

pure_pyrrole_10k.gro

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

Unknown - 6.6 MB -

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

pure_pyrrole_rectangular.gro

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

Unknown - 9.0 MB -

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

pure_run_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 production step of the pure simulation in .mdp format.

pure_run_nvt.mdp

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

Unknown - 1.3 KB -

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

pure_tetrahydrofuran_rectangular.gro

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

Unknown - 9.7 MB -

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

pure_toluene_01k.gro

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

Unknown - 1010.8 KB -

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

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