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.
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.
I am running a project to start several simulations in parallel and wrote a little openmm script that basically reads a
system.xml
andintegrator_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.