Minimisation

This node performs an energy minimisation on a molecular system and writes the final configuration to file using the same format as the input files.

Notebook: minimisation.ipynb
Script: minimisation.py
Example input: ala.crd, ala.top

To run:

python minimisation.py --steps=1000 --files ala.crd ala.top

This will produce two files in your working directory: minimised.rst7 and minimised.prm7.