hi,
i am doing simulations NVT simulations of rigid charged rods (with constrained
bonds and stiff bending potential)in vacuum using PME for the electrostatics
with a time step of 0.0015 ps (which i think is a pretty reasonable value for a
corse grain model)
A nematic phase of the rods appears at specific concentration (i have checked
the Total-energy, Pressure, Temperature of the system and it is seems the
simulation is in equilibrium)
however when i do simulation of the same system with smaller time steps such as
1.0 fs or 0.5 fs, the nematic phase disappears (there is only a small increase
of the potential energy comparative to that of the nematic)
what is the reason that the time step can cause such an artifact phase?
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