[gmx-users] rotational fit in XY plane only
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Wed May 2 15:12:47 CEST 2007
>> Currently there is not.
>> I would like to have that feature as well.
> can't you simply set all z-coordinates to zero and carry out a 3D fit as usual?
> (you may get a problem with mirror images, but the handedness is anyway not
> anymore uniquely defined once you project on 2D).
I don't think so. If you set z=0 then you may have numerical problems
with the Jacobi subroutine.
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