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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Generalize `define_AA_particles_in_sequence` #42

Closed pm-blanco closed 4 months ago

pm-blanco commented 5 months ago

Currently define_AA_particles_in_sequence is highly specific for proteins and peptides. We could generalize this function so:

Just an example of a possible setup

kT = pmb.Quantity(1, "reduced_energy") particle_names=["A","B"] particle_parameters={"sigma": {"A": 0.2pmb.units.nm, "B": 0.3pmb.units.nm} "epsilon:{"A": kT, "B": kT} "q":{"A": 0, "B": 1}

def define_list_of_particle(particle_names, particle_parameters): for particle_name in particle_names: parameter_values={} for parameter_name in particle_parameters.keys(): if particle_name in particle_parameters[particle_name]: parameter_values[particle_name]=particle_parameters[particle_name] else: parameter_values[particle_name]=None self.define_particle(**parameter_values)

pm-blanco commented 4 months ago

solved in #63