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AMBER parsers

See original GitHub issue

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 u_nk from output files (for FEP).~ (EDIT: This objective is postponed, emphasis right now on TI. Open issue for 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.

Issue Analytics

State:
Created 7 years ago
Comments:7 (3 by maintainers)

Top GitHub Comments

2reactions

orbeckstcommented, Nov 14, 2017

Congratulations @shuail ! Excellent work and a major milestone done.

0reactions

orbeckstcommented, Nov 14, 2017

Closed with PR #36.

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