[gmx-users] least squares fit

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Oct 3 09:12:41 CEST 2008

Hi Ram,



PS. Do mind that the PBC are not preserved in that case.

On Thu, Oct 2, 2008 at 7:54 PM, rams rams <rams.crux at gmail.com> wrote:
> Dear users,
> While doing the least squares fit, if I choose the "protein" as input group
> and "system" as output group, does it mean that the protein coordinates are
> rotated to give the best fit and the coordinates of the solvent and ions are
> modified with the same rotation matrices used for the protein fit ?
> Ram.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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