choderalab / protons

OpenMM testbed for constant-pH methodologies.
http://protons.readthedocs.io/
MIT License
21 stars 13 forks source link

Todo list #20

Open bas-rustenburg opened 8 years ago

bas-rustenburg commented 8 years ago

Brainstorming things to do before we can start using this code more reliably. Tagging @jchodera @gregoryross, feel free to add points by editing (assuming you can) or replying.

Lower priority/ extra features:

jchodera commented 8 years ago

Thanks! This is great.

I'd can help overhaul the NCMC and counterion insertion/deletion code. I should have time to do this Tue.