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This is probably just an oversight, but the name parameter from the PluginConfig does not seem to be getting used for the restraint name in the restraint potential.
Evidence: log lines like the following.
INFO gmxapi.simulation.context:context.py:1074 Building sequence ['tpr_input', '[2721, 2994, 3237]', '[1287, 975, 3059]', '[422, 1351, 1797, 2955]', 'md_sim']
We should take a look at how this information is propagating and consider updating.
In addition to logs, this identifier could appear in terminal output or in data files.
Question: is anyone out there relying on the site sequence form of pair identifier in any scripts?
The text was updated successfully, but these errors were encountered:
This is probably just an oversight, but the name parameter from the PluginConfig does not seem to be getting used for the restraint name in the restraint potential.
Evidence: log lines like the following.
We should take a look at how this information is propagating and consider updating.
In addition to logs, this identifier could appear in terminal output or in data files.
Question: is anyone out there relying on the site sequence form of pair identifier in any scripts?
The text was updated successfully, but these errors were encountered: