[gmx-users] regarding zirconia

David van der Spoel spoel at xray.bmc.uu.se
Sat May 19 10:52:41 CEST 2007

pushyami atluri wrote:
> thanks for the reply.well even when i take t charges to be zero i get an 
> xtc error .i checked and ther is enough disk space.the distance between 
> atoms is .5095 nm and i got the buckingham potentials from 
> literature.the simulation is runnin for very small time with these 
> values but after certain time step shows xtc error.what can be the 
> problem.thank you very much
your system is exploding. make sure that you use exclusions for bonded 
atoms. is the distance between all Zr and O atoms 0.5 nm?

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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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