Re[2]: AMBER: rmsd over residues using ptraj

From: Qiang Lu <qiangl.uci.edu>
Date: Wed, 19 May 2004 10:19:38 -0700

Hi Ty,

    That will align the proteins only based on the marked residue
but not the whole protein. That will cause error. 
-- 
Best regards,
 Qiang Lu
=================Original message text===============
> Is there any way to get RMSD over each residues using ptraj after a MD
>simulation?
I suppose you could do it for each residue, one at a time. You can specify the part of the molecule in the mask. For example, you could do something like this:
trajin production.1.mdcrd
trajin production.2.mdcrd
reference average.inpcrd
rms reference mass out rmsdFromAverageResidue1.txt :1 nofit
rms reference mass out rmsdFromAverageResidue2.txt :2 nofit
rms reference mass out rmsdFromAverageResidues3-8.txt :3-8 nofit
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Received on Wed May 19 2004 - 18:53:01 PDT
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