Generating MD Topology (ACPYPE)

Ok, thanks for the update @XavierB. You are still welcome to share you history for feedback. Or, you can check your job logs to see what the tools are reporting in the logs. These are from the underlying tool mostly, so the error messages might have solutions reported somewhere if you search.

Where to find the logs is in the same link I posted above:

There still might be an incompatibility between the tool wrappers, but until we have an example, we are mostly just guessing, and that probably won’t find a solution with such complicated tools/data.