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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Improve proteins script #39

Closed paobtorres closed 2 months ago

paobtorres commented 2 months ago

I created the PR but there are a few points to discuss before the merge:

paobtorres commented 2 months ago

@pm-blanco I finished with all the changes related to the radius. I run a simulation on test mode an the plots looks much much better. Also, I already merge this branch with the lastest changes from Seba PR. I think the only thing missing is the AA net charge that I didn't have the time to check (maybe tomorrow morning if you don't do it first).

PS: Related to the CI failed test, I don't understand why it fails on cph_ideal_tests.py because in the two previous commits the CI test was passed succesfully.