I think Ewald boxes it electrostatically, so if you can turn that off, I
speculate you might get back to solid ground with a few steps of
minimization.
On 3/3/19 2:17 AM, Xiaocong Wang wrote:
> No. The calculation dies at the first frame, so no restart file has been written.
>
> I don’t have periodic boundary information in the prmtop and trajectory files. I am not sure why.
>
> Best regards,
>
> Xiao
>
>
>
> ________________________________
> From: Bill Ross <ross.cgl.ucsf.edu>
> Sent: Sunday, March 3, 2019 5:20:06 PM
> To: amber.ambermd.org
> Subject: Re: [AMBER] [error] The system has extended beyond the extent of the virtual box
>
>
>> Atom out of bounds. If a restart has been written,
>> restarting should resolve the error
> Does that advice apply?
>
> Bill
>
>
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Received on Sun Mar 03 2019 - 03:30:02 PST
