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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Change logic of the LJ parameters #19

Closed pm-blanco closed 5 months ago

pm-blanco commented 5 months ago

`diameter is not a fortunate choice because it actually defines two parameters provided to Espresso, and the connection between the two is hard-coded in pymbe. This may cause trouble in future, so we should reconsider changing it before publishing the paper. I think that the user should provide sigma and offset separately. Request by @kosovan .