[gmx-users] zirconia agen

David van der Spoel spoel at xray.bmc.uu.se
Sat May 19 16:04:12 CEST 2007

pushyami atluri wrote:
> the distance between zr and zr is .5 nm and oxygen are placed in the 
> tetrahedral voids in a criss cross pattern.and evn wid partial charges 
> in the confout file i am gettin some reasonable values and some nan 
> values to.
you probably have to go back to the literature where you've got the 
potential from and read carefully whether bonded potentials were used, 
and whether there were exclusions (chapter 4 in the manual).
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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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