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:
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)
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)