[gmx-users] nematic phase disappears with reducing the time step
argyriosk at yahoo.com
Thu Oct 23 02:28:55 CEST 2008
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?
More information about the gromacs.org_gmx-users