BioSimSpace.MD.run¶
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BioSimSpace.MD.run(system, protocol, autostart=True, name='md', work_dir=None, seed=None, property_map={})¶ Auto-configure and run a molecular dynamics process.
Parameters: - system (
System) – The molecular system. - protocol (
Protocol) – The simulation protocol. - autostart (bool) – Whether to start the process automatically.
- name (str) – The name of the process.
- work_dir (str) – The working directory for the process.
- seed (int) – A random number seed.
- property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }
Returns: process – A process to run the molecular dynamics protocol.
Return type: - system (