Re: Solvent Box

From: Ivana (
Date: Wed Jun 26 2013 - 12:18:00 CDT

Try to minimize more.

On 26 June 2013 14:15, Jon Kusner <> wrote:

> Hello,
> We have been trying to create an acetonitrile solvent box. We have been
> following the instructions of other troubleshooters and looking on other
> forums for guidance but have still not been successful. Currently we have a
> psf of our final solvent box, a 12x12x12 array of acetonitrile molecules,
> that we are trying to equilibrate. Whenever we try to run
> an equilibration we get through 3000 step of minimization but as soon as
> the program begins molecular dynamics we receive the error:
> Fatal error on PE 2> Fatal Error: Periodic cell has become too small for
> original patch grid!
> Possible solutions are to restart from a recent checkpoint, increase
> margin, or disable useflexiblecell for liquid simulation.
> We have tried each of these possible solutions and received the same
> result. If there is any guidance we could receive it would be much
> appreciated. Thank you for all of your help.
> Best,
> Jon

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