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choderalab / pymbar-examples

Examples of applications of pymbar to various problems in simulation and experiment
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Fix umbrella sampling #15

Closed kyleabeauchamp closed 9 years ago

kyleabeauchamp commented 9 years ago

Currently relies on mbar.indices but this variable was removed in the switch to N_k

mrshirts commented 9 years ago

I'll take a look at this today.

mrshirts commented 9 years ago

Some other issues:

I'll get to these by tonight.

mrshirts commented 9 years ago

Ah, the umbrella-sampling.py problem was part of the kl-divergence code. I'll take that out for now. It should go in when we do the PMF code update.

mrshirts commented 9 years ago

OK, updated that code with https://github.com/choderalab/pymbar-examples/pull/16

kyleabeauchamp commented 9 years ago

Looks fixed