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Feb 26, 2024
Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/darus-4030, DaRUS, V1
Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins". |
Feb 26, 2024 -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 640.0 KB -
MD5: 5706a7b1fb4e4acf126811e1eab9a083
Jupyter notebooks for generating plots and tables. |
Feb 26, 2024 -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 405.4 MB -
MD5: ef130420d95d4467dd1bb7a664c6186e
Copies of ddX and Psi4 used in the simulations. |
Feb 26, 2024 -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 3.7 GB -
MD5: 15dcd10cddf9cf3cae39bcf86e4b8ac5
Inputs and outputs of the simulations. |
Feb 26, 2024 -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Gzip Archive - 10.0 KB -
MD5: a7bf289b1ee1c0bb1034db942cb742e3
Conda environment for Psi4/ddX and Psi4/adcc/ddX calculations. |
Feb 26, 2024 -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"
Plain Text - 4.5 KB -
MD5: 290e7091de1b6163e8007d5a9bf84f9f
Data description. |