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rmcgibbo / openmm-cmd

OpenMM Command Line Application
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Add option to load `integrator_xml` ? #34

Open jhprinz opened 7 years ago

jhprinz commented 7 years ago

I am running a project to start several simulations in parallel and wrote a little openmm script that basically reads a system.xml and integrator_xml and a pdb file for the topology and initial configuration. All it needs to do it to run run the given setup for a specified number of steps and save the trajectory.

I would lit to use openmm-cmd instead to provide much more flexibility but that requires add an option to load the integrator from xml. Would that be desirable to add? @leeping I could make a PR when I find the time.

leeping commented 7 years ago

Hello @jhprinz, I agree that would be a nice feature to have! I haven't used integrator.xml before, so it'd be great if you could provide an example along with your code.