Data for "Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove"

This compressed folder contains the data presented in Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove. DOI: https://doi.org/10.3390/molecules27123768.

Folder Structure

• /analysis: contains the analysis code (mainly in Python) that the authors used.

  • Library dependencies:

    Package	Version	Build
    conda	4.13.0	py310hecd8cb5_0
    matplotlib	3.5.1	py310hecd8cb5_1
    moltemplate	2.20.3	py310h2ec42d9_1
    numpy	1.22.3	py310hdcd3fac_0
    pandas	1.4.2	py310he9d5cce_0
    pip	21.2.4	py310hecd8cb5_0
    python	3.10.4	hdfd78df_0
    scipy	1.7.3	py310h3dd3380_0
    sqlite	3.38.3	h707629a_0

• /images: contains the raw images that were generated from the analysis. The corresponding numbered scripts can be found in the /models directory.
• /manuscript: includes the authors' manuscript in the LaTeX format.
  • Depending on the compilation environment, the compiled pdf may have different layouts than the published version.
  • The authors recommend to use Overleaf to compile the /manuscript, or MacTeX-2020 Distribution to compile locally.
• /models: has the LAMMPS models of adsorbates, partial charge distribution and surfaces.
  • The authors used 22 Aug 2018 LAMMPS stable version in the simulations.
• /VMD scripts: contains the VMD scripts for trajectory visualization.
  • The authors used VMD 1.9.4a55 to build and run these .tcl files.