shift="auto")
system.nonBondedInter.setForceCap(lj_cap)
print("LJ-parameters:")
print(system.nonBondedInter[0, 0].lennardJones.getParams())
# Particle setup
#############################################################
volume = box_l * box_l * box_l
n_part = int(volume * density)
for i in range(n_part):
system.part[i].pos = numpy.random.random(3) * system.box_l
analyze.distto(system, 0)
print(
"Simulate {} particles in a cubic simulation box {} at density {}.".format(
n_part, box_l, density).strip())
print("Interactions:\n")
act_min_dist = analyze.mindist(es)
print("Start with minimal distance {}".format(act_min_dist))
system.max_num_cells = 2744
# Assingn charge to particles
for i in range(n_part / 2 - 1):
system.part[2 * i].q = -1.0
system.part[2 * i + 1].q = 1.0
# P3M setup after charge assigned
epsilon=lj_eps, sigma=lj_sig,
cutoff=lj_cut, shift="auto")
system.non_bonded_inter.set_force_cap(lj_cap)
print(system.non_bonded_inter[0, 0].lennard_jones.get_params())
# Particle setup
#############################################################
volume = box_l * box_l * box_l
n_part = int(volume * density)
for i in range(n_part):
system.part.add(id=i, pos=numpy.random.random(3) * system.box_l)
analyze.distto(system, 0)
print("Simulate {} particles in a cubic simulation box {} at density {}."
.format(n_part, box_l, density).strip())
print("Interactions:\n")
act_min_dist = analyze.mindist(es)
print("Start with minimal distance {}".format(act_min_dist))
system.max_num_cells = 2744
# Assingn charge to particles
for i in range(n_part / 2 - 1):
system.part[2 * i].q = -1.0
system.part[2 * i + 1].q = 1.0