Hello, Have you also tried this simulation with a velocity rescaling thermostat in the equilibration period? Could it be that it then would work better?
Bests, Emanuel >>> WU Yanbin 02.12.10 6.16 Uhr >>> Dear GMXers, I'm running a simulation of water contact angle measurement on top of graphite surface. Initially a water cubic box is placed on two-layer graphite surface with the rest of the box being vacuum. The water droplet is relaxed during the simulation to develop a spherical shape. An error of "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" was encountered. And I have read the suggested solutions at the link below http://www.gromacs.org/Documentation/Errors#X_particles_communicated_to_PME_node_Y_are_more_than_a_cell_length_out_of_the_domain_decomposition_cell_of_their_charge_group. I guess the reason for this error in my case is because of the vacuum such that the water molecules at the boundary of the droplet can move fast. I have check the trajectory and the simulation is OK. For this situation, is there a way of suppressing this error? Or what else can I do? PS: the GROMACS version I'm using is GROMACS4.5. Thank you. Best, Yanbin
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