Instalation

This package requires python version >=3.9 and pipx, and it also uses some of the functionality of GROMACS.

• Install Python 3.9: Follow the Python Setup and Usage guide
• Install pipx: Follow the Installation guide
• Install Gromacs: Follow the Current Gromacs installation guide
• Install ClayCode:

  gh repo clone Erastova-group/ClayCode
  cd ClayCode
  bash install.sh

Running ClayCode

ClayCode builder -f path/to/input_Clay.yaml

For further details see: