[gmx-users] g_covar

David spoel at xray.bmc.uu.se
Fri Aug 19 20:27:29 CEST 2005

On Fri, 2005-08-19 at 12:55 -0600, Anthony Cruz wrote:
> Hi users:
> I have a question about g_covar for essential dynamics.  What structure I 
> better use to fit, the average or the first structure of the trajectory? 
> Because the result will change depending in this selection.
It's probably better to use the average. We'll probably try to implement
another method that doesn't require superposition.
> Thanks 
> Anthony
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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://xray.bmc.uu.se/~spoel

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