[gmx-users] g_rms: fitting to one residue whilst measuring rmsd of another

jo hanna jfhanna at gmail.com
Mon Aug 27 14:36:17 CEST 2007


What I want to do is to calculate the RMSD of one binding pocket residue of
my protein after fitting to the Ligand in my simulation.

I have tried the following using g_rms:

selecting 12 LIG
groups to compare 2
selecting 12 LIG
selecting 16 resid162

But I don't know if this is the doing the correct thing, or if this is the
correct way to do this.
Could anyone please advise?

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