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:
This feature can ultimately lead to a crash of the simulation if the user does not define the pKa value of the particle later (for example loading a pka set).
In set_particle_acidity, when the user provides an acidity "acidic" or "basic" pyMBE should check that it has also provided a pKa. If not, it should raise a ValueError an inform the user that it should provide it.
This feature can ultimately lead to a crash of the simulation if the user does not define the pKa value of the particle later (for example loading a pka set).
In
set_particle_acidity, when the user provides an acidity "acidic" or "basic" pyMBE should check that it has also provided a pKa. If not, it should raise a ValueError an inform the user that it should provide it.