[gmx-developers] correct usage of do_fit

Martin Höfling martin.hoefling at gmx.de
Sun Mar 4 19:53:17 CET 2007

Am Samstag, 3. März 2007 schrieb Erik Lindahl:

Hi Erik and Anton,

> I would try writing out the (two) coordinate sets you are trying to
> fit, look at them in PyMOL (just to make sure there are no horrible
> artifacts), and then try to fit them e.g. with vanilla trjconv or g_rms.

trjconv ran fine...

> If that does not work either, then it could be a bug in the routine,
> but this is a pretty well-tested part of Gromacs, so hopefully that's
> unlikely :-)

... and gromacs is well tested too :-) . My fault was the mass vector. I 
provided only the masses of the fit group althoug it needs the full array ( 
probably only using the values in fit index ).

Thx for your comments.

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