[gmx-users] overall rotation

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Oct 3 19:07:47 CEST 2002

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?




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