choderalab / protons

OpenMM testbed for constant-pH methodologies.
http://protons.readthedocs.io/
MIT License
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Add counter-ion swaps for maintaining charge neutrality #104

Closed bas-rustenburg closed 7 years ago

bas-rustenburg commented 7 years ago

Greg has added functionality to saltswap that should allow us to plug saltswappers into our Simulation style classes. This should allow the code to maintain charge neutrality.

As John points out below, in the future we will also want to support compatibility with a full osmostat simulation.

jchodera commented 7 years ago

We have distinct functionalities we want to add:

bas-rustenburg commented 7 years ago

Yes, thanks for pointing that out. This should cover only the maintaining of charge neutrality for now.

bas-rustenburg commented 7 years ago

Updated.

bas-rustenburg commented 7 years ago

Implemented this feature in #113.