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.
[email protected] http://folding.bmc.uu.se
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