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Description
In line with the overall API proposal, we want to have parsers for each of the major MD engines, and eventually have coverage for all of those in use. Since there are essentially two types of estimators (TI and FEP), each packages needs a parser for:
Extracting reduced potentials(EDIT: This objective is postponed, emphasis right now on TI. Open issue foru_nk
from output files (for FEP).u_nk
when needed. — @orbeckst 2017-11-03)- Extracting derivatives
DHdl
from output files (for TI).
This issue is the nexus for discussion for such parsers for the AMBER package. If you have existing parsing code for this package, comment below and we can begin adapting it into the parsers outlined above in a PR.