[gmx-users] Fixed orientation

Felipe Merino felipe.merino at mpi-dortmund.mpg.de
Fri Jan 2 15:57:27 CET 2015

Dear all,

For a PMF calculation I need to constraint the orientation of my 
molecule in such way that the main axis of the molecule is always 
aligned with an axis (for example the Z axis). The idea is to get a PMF 
along the z-axis with a single orientation of the protein.

I believe that in principle that can be done using the rotation 
constraints available, but it does not look very straightforward to me.

I'd appreciate any help.



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