[gmx-users] Constraining periodic cell
david.chalmers at vcp.monash.edu.au
Mon Mar 1 07:27:50 CET 2010
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?
David Chalmers Lab: 9903 9110
Senior Lecturer Fax: 9903 9582
Faculty of Pharmacy and Pharmaceutical Sciences
381 Royal Pde, Parkville, Vic 3053. Australia
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