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Re: [lammps-users] out of range atoms - cannot compute PPPM
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Re: [lammps-users] out of range atoms - cannot compute PPPM

From: "S Arun Srikant Sridhar" <ss3763@...1685...>
Date: Sun, 18 Jun 2017 11:03:38 -0400

Hi Pritam. 

Please search the archives for the solutions. 

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


On 06/18/17, Jana Pritam <pritam.jana@...3660...> wrote:
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.
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