[gmx-users] npt simulation error

[Justin Lemkul]

On 8/15/17 9:14 PM, Mohammad Zahidul Hossain Khan wrote:
> Dear Sir
> 
> I am trying to simulate protein_ligand complex using epsilon = 4 and it is
> giving the below error
> 

What is epsilon = 4?

> *2 particles communicated to PME rank 4 are more than 2/3 times the cut-off
> out of the domain decomposition cell of their charge group in dimension x*
> 
> I have no idea how to solve this problem
> 

Have you Googled it, or gone to the GROMACS error page, where lots of advice 
lives? ;)

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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