[gmx-users] overall rotation

[K.A. Feenstra]

Nguyen Hoang Phuong wrote:
> 
> Dear All,
> 
> there are two methods which one usually uses to remove the overall rotation of the molecule,
> either introducing the rotating frame (using the Eckart frame obtained
> from the Eckart-Sayvetz conditions) or performing the least-squares
> fit. I wonder why the later method has been used in GROMACS? Is there any
> advantage by using this method?

Yes - it was easier to implement when I needed it.
Which is also why it is/was turned on by setting nst_comm negative,
not the best way but quick.


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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