[gmx-users] Constraining periodic cell

[David van der Spoel]

On 2010-03-01 07.27, David Chalmers wrote:
> Dear All,
>
> We are running some simulations using an anisotropic periodic cell.  We are
> getting 'cell runaway' with the cell becoming very long and thin.  This
> appears to being driven by the electrostatics of the system.  The simulation
> then dies because the smallest cell dimension is less than 2*cutoff.
>
> Is there a way that we can apply some constraints to the periodic cell?
Why not use isotropic pressure coupling?

>
> Regards
>
> David
> ____________________________________________________________________________
>
>    David Chalmers                                           Lab: 9903 9110
>    Senior Lecturer                                          Fax: 9903 9582
>    Faculty of Pharmacy and Pharmaceutical Sciences
>    Monash  University
>    381 Royal Pde, Parkville, Vic 3053. Australia
> ____________________________________________________________________________
>
>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se