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SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
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Fixed Gromacs ABF-Exemple 1 walker json-inputfile. #3

Closed scuttlebud closed 7 years ago

scuttlebud commented 7 years ago

Example ABF for Gromacs didn't work due to invalid property ("atom id" instead of "atom_id").

scuttlebud commented 7 years ago

Example ABF for Gromacs (8 walkers) didn't work due to invalid property ("atom ids" instead of "atom_ids").

hsidky commented 7 years ago

@scuttlebud Thanks for the pull request! We have actually just made significant changes to the JSON syntax so both your adjustments and the previous ones are out-of-date. We will be bringing the examples up to speed in the next minor release though, which will focus on examples and documentation.

Thanks a lot for pointing this out, and keep the pull requests coming!