Antw: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group"

[Emanuel Peter]

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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