out of range atoms - cannot compute PPPM

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1

Dear all,
I am using SPCE/fw water model for NPT simulation with periodic boundary condition along x,y,z. I use fix shake command. I obtain an error with "out of range atoms - cannot compute PPPM”
Could you please help me to overcome this problem? If you need more information I will be happy to supply it.
Best
Pritam

2

Hi Pritam.

Please search the archives for the solutions.

Check the initial geometry and observe thermodynamic outputs and the box dimensions

Arun

3

Hi Arun,
Thank you very much. I checked the initial geometry and the box dimension. They are fine. What I understood from the simulations, when I run with NVT, there is no such kind of error. When I use NPT simulations, volume of the box is changed to obtain the required pressure and the error appears.
Best
Pritam