Exemple #1
0
ms = t.elapsed()
print("Parameterised all of the water molecules (in %d ms)!" % ms)

system = System()
system.add(solvent)
system.add(cljff)

t.start()
print("Initial energy = %s" % system.energy())
print("(took %d ms)" % t.elapsed())
print(system.property("space"))
print(system.property("switchingFunction"))

print(system.groupNumbers())
print(system.groupNames())
print(system.energies())

mc = RigidBodyMC(solvent)

moves = SameMoves(mc)

moves.setGenerator( RanGenerator(42) )

print("Running 10000 moves without saving the trajectory...")
t.start()
system = moves.move(system, 10000, True)
ms = t.elapsed()
print("Done! (took %d ms)" % ms)

system.add( "trajectory", TrajectoryMonitor(solvent), 1000 )