BioSimSpace supports the writing of robust and interoperable workflow nodes. A list of available nodes is given below. If you would like your BioSimSpace node to be highlighted, please let us know.


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: Example input: ala.crd, To run: python --steps=1000 --files ala.crd This will produce two files in your working directory: minimised.rst7 and minimised.prm7.

Read more ...