[gmx-users] Constraining periodic cell

[David Chalmers]

David,

I get a different simulation result if I use isotropic or anisotropic cells.
I am not sure yet which is (more) correct, but I would like to be able to
run both types to see.  I understand that a constrained anisotropic cell is
not completely anisotropic, but a fully anistropic one clearly doesn't work.

David


>> 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
Faculty of Pharmacy, Monash University
381 Royal Pde, Parkville, Vic 3053. Australia
David.Chalmers at pharm.monash.edu.au
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