[gmx-users] Constraining periodic cell

David Chalmers david.chalmers at vcp.monash.edu.au
Mon Mar 1 07:27:50 CET 2010

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?



  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

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