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choderalab / protons

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

Split off stable Amber-based API #58

Closed bas-rustenburg closed 7 years ago

bas-rustenburg commented 7 years ago

Based on discussion in #57 .

The simplest, most flexible thing I can think of is to change the main ProtonDrive class to a base class without an __init__ function, and then have an Amber based init function for an AmberProtonDrive or CpinProtonDrive.

When we change the format around, we can implement a new constructor for an XmlProtonDrive, or something similar. I think that should work.

jchodera commented 7 years ago

This sounds great. We could use AmberProtonDrive and ForceFieldProtonDrive or something.

bas-rustenburg commented 7 years ago

This has been accomplished.