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pyMBE-dev / pyMBE

pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
https://pymbe-dev.github.io/pyMBE/pyMBE.html
GNU General Public License v3.0
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Add test of G-RxMC (ideal). #33

Closed davidbbeyer closed 5 months ago

davidbbeyer commented 5 months ago

Solves #32

@pm-blanco I have added a test that checks if the result of the G-RxMC implementation (both standard and unified) is consistent with the Henderson-Hasselbalch + Don. If you agree with the overall conception, I would add the same for the cpH-ensemble before we merge it.

pm-blanco commented 5 months ago

@davidbbeyer thank you for your initiative! I agree with the overall concept, but I would change a bit the implementation, comments will follow

davidbbeyer commented 5 months ago

@pm-blanco I have implemented your suggestions

pm-blanco commented 5 months ago

@davidbbeyer I think the current implementation looks very good, please do a similar test for the cpH and we can proceed to merge this PR.

davidbbeyer commented 5 months ago

@pm-blanco I have added a test on cpH

pm-blanco commented 5 months ago

@davidbbeyer the CI now breaks at the peptide tests, but they run locally for me. Maybe try increasing a bit the number of samples for the peptide tests to avoid ramdom crashes of the CI?