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choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation
MIT License
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swapper.work_add and swapper.work_rm #28

Open Mathsnel opened 6 years ago

Mathsnel commented 6 years ago

Trying the example run_sampler.py, i found two attributes that are not declared in the swapper class: swapper.work_add swapper.work_rm

run_sampler.py won't compile due to this issue. This attributes are also present in NCMC Work Calculation.ipynb and SaltSwap Demo.ipynb. Thanks

jchodera commented 6 years ago

@gregoryross : Do you happen to know what happened here? Is it possible not everything was checked in, or this code was on another branch?

jchodera commented 6 years ago

@gregoryross : These appear in the calc_gradients branch, which is 13 commits ahead of master:

https://github.com/choderalab/saltswap/blob/calc_gradients/saltswap/swapper.py

Is it possible you meant to merge those changes into master?