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Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (bottom-up) and experimental data (top-down)

Home Page: https://arxiv.org/abs/2107.01012

License: MIT License

Python 100.00%
coarse-graining force-fields lipids molecular-modeling optimization

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swarmcgm's Issues

[bug] I encountered a problem in the 17th iteration when runing the example

I followed the suggested steps to submit the example, but ran into such a problem on the 17th iteration, which did not occur in the previous 16 iterations. Can you tell me the possible cause and solution?

  • 16th iteration out of 50 completed. [######### ]
    Traceback (most recent call last):
    File "optimize_lipids.py", line 1214, in
    if param.startswith('B') and ns.tune_geoms:
    AttributeError: 'Namespace' object has no attribute 'tune_geoms'

,

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