Do you already have a box packed with atoms? If so, you can add a box to
it with setbox in leap ('help setbox').
If you want to simulate a matrix of molecules that don't have contact,
it might be harder.
Bill
On 9/9/16 11:36 AM, Mochena, Mogus D. wrote:
> Hi All,
>
> My attempt to make a periodic calculation with ntb=1, resulted in the following error message:
>
> peek_ewald_inpcrd: Box info not found in inpcrd.
>
>
> The message complains about lack of periodic box. It seems to me such a box is created with solvatbox command which is for solutes surrounded by solvents.
>
>
> Earlier messages to similar problem suggest to turn off periodic calculation with ntb=0. Is there a way to do a periodic calculation in vacuum?
>
>
> Thanks,
>
> Mogus
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Received on Fri Sep 09 2016 - 12:00:05 PDT
