We would like to develop a pyiron class for MD calculation postprocessing. We have already done something during the electrochemistry hackthon. The goal is to have something like
mda = MolecularDynamicsAnalysis(pr, job_list)mda.plot_rdf()
to plot the radial distribution function for example.
We would like to get some suggestions on this class during the next Q&A session. Here are some questions we have in mind:
In the MD analysis we usually need a series of pyiron jobs. What is the best way to initialize the class with multiple jobs?
Dear all,
We would like to develop a pyiron class for MD calculation postprocessing. We have already done something during the electrochemistry hackthon. The goal is to have something like
mda = MolecularDynamicsAnalysis(pr, job_list)mda.plot_rdf()to plot the radial distribution function for example. We would like to get some suggestions on this class during the next Q&A session. Here are some questions we have in mind: