Nodes

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.

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.

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