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21 to 30 of 94 Results
recreate_plots.ipynb
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Jupyter Notebook - 1.2 MB - MD5: d014dee19d93c0e10f86134138e475cb
Jupyter notebook for recreating all figures of the publication.
requirements.txt
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Plain Text - 91 B - MD5: 13847886dda4a10a36b8a7e1ebe74e4d
Required python packages.
run.mdp
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Unknown - 1.5 KB - MD5: b32b06198de7f765e8b3eadd5d1c2957
Gromacs simulation file for the generation step
toluene.csv
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 3.6 KB - MD5: 46529fc17420327c1afc228f3814bbd3
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
undecane.csv
Mar 1, 2024 - Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Comma Separated Values - 1.0 KB - MD5: 4d8207b6ca3d8c803372c8b3481ac3e5
Solvation free energies from PC-SAFT DFT, the PC-SAFT equation of state and experimental data from the MNSOL database.
1-4_dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 984 B - MD5: 9462439775a60ed844ed123546ea1682
1_4-dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: 76be1e225c85e10dbe66f89c062cda37
1_4-dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: 6f870a0e7b59c47dd38ed2ece4db5168
acetone.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 828 B - MD5: 78b4ba79e1e046b3361670f1908e777c
acetone.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 828 B - MD5: f41da325ed5b612f236a4d0ea7e0d998
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