Minimization arranges the selected molecule to try to find a geometry where inter-atomic forces are as close to zero as possible.
When running outside of Docker:
This plugin requires nanobabel to exist in the working directory, or for the path to be specified in the environment variable NANOBABEL.
To run Minimization in a Docker container:
$ cd docker
$ ./build.sh
$ ./deploy.sh -a <plugin_server_address> [optional args]In Nanome:
- Activate Plugin
- Select atoms to minimize
- Click Run to immediately minimize or Advanced Settings to choose different options
To run Minimization with autoreload:
$ python3 -m pip install -r requirements.txt
$ python3 run.py -r -a <plugin_server_address> [optional args]MIT