[gmx-users] g_rms, least square fit

kanin wichapong kwichapong at gmail.com
Thu Oct 5 22:45:48 CEST 2006

Dear All,
       I have some questions about g_rms. When I start to calculate the rmsd
using g_rms first I will get "Select group for least squares fit" and then
"Select group for RMSD calculation", does both two times need to be the same
group or not? Like in my case, I want to calculate rmsd of one residue of
the inhibitor which is tetrapeptide. What should be selected for the least
square fit, Backbone of protein, all residue of inhibitor group or the group
of the residue that I want to calculate the rmsd?
      Thank you so much in advance for all of your help.

With Best Regard,
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