[gmx-users] Fixed orientation
felipe.merino at mpi-dortmund.mpg.de
Fri Jan 2 15:57:27 CET 2015
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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