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jdrusso / msm_we

History-augmented Markov analysis of weighted ensemble trajectories.
https://msm-we.readthedocs.io
MIT License
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fixed dimreducemethod=none errors when using a subset of atoms #5

Closed jeremyleung521 closed 2 years ago

jeremyleung521 commented 2 years ago

When using only a subset of atoms, some interesting errors pop up when using dimReduceMethod="none". This fixes that.