Tools for running molecular dynamics simulations.
This project is a mess of utility and analysis scripts implemented in Python and Ansible.
Python executables provided by this project have the "mdsim-" prefix. They're generally useful for analyzing NAMD output and manipulating configuration files for running simulations.
This project can be pip installed into your environment.
pip install -e .For convenience, the install.sh script will create a Python
virtualenv in the current directory if one doesn't already exist, then
pip install this project into it. This is stored in the "venv"
directory. A first time setup and use might look like
pip