print(f"Total time taken for random walk configuration: {total_time}") num_links = 1 # number of crosslinks mass = 3.0 # mass of crosslinker bead cl_kval = rw_kval cl_epsilon = rw_epsilon cl_sigma = rw_sigma cl_cutoff = rw_cutoff t0 = t1 = 0 t0 = time.time() crosslinks = box.bonded_crosslinks(num_links, mass, cl_kval, cl_cutoff, cl_epsilon, cl_sigma, forbidden=[2], selflinking=5) timestep = 0.01 t0 = time.time() box.simulation.structure("test_structure.in") t1 = time.time() print(f"Structure file created.Time taken: {t1 - t0}") box.simulation.settings("test_lattice.in", comms=1.9) # box.check.distance_check() # test_bead bead = box.walk_data(1)[5]
box.randomwalk(size, 0.9 * rw_kval, rw_cutoff, rw_epsilon, rw_sigma, bead_sequence=['b', 'c'], termination="retract") t1 = time.time() print(f"Walk completed in {t1-t0} seconds") box.bonded_crosslinks( 'd', # typeid num_links, cl_kval, cl_cutoff, cl_epsilon, cl_sigma, style='fene', forbidden=['b'], selflinking=5) # box.randomwalk(size, # rw_kval, # rw_cutoff, # rw_epsilon, # rw_sigma, # bead_types = {"b": 1.1,}, # restart=True, # termination="retract") # box.randomwalk(size,