[gmx-users] Difference between g_rms and g_rmsdist

Nawel Mele nawel.mele at gmail.com
Fri May 10 10:24:01 CEST 2013


I am trying to understand what is the difference between g_rms and
g_rmsdist commands.
I have looked at the manual and all I can find is that:

*g_rms*: The root mean square deviation (RM SD) of certain atoms in a
molecule with respect to a reference
structure can be calculated with the program g_rms by least-square fitting
the structure to the reference
structure (t2 = 0) and subsequently calculating the RMSD
g_rmsdist*: Alternatively the RMSD can be computed using a fit-free method
with the program g_rmsdist

What fit is this referring to ?

Thanks a lot for your answers.


*Mlle* Mele Nawel
Master 2 In Silico Drug Design
University of Paris Diderot/Strasbourg

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