Re: [AMBER] RMSD of one atom

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Tue, 01 Nov 2011 13:34:43 -0400

Esam

What do you think the rmsd of ONE atom means ?

IN the 'usual' way of fitting the structures before computing the rmsd,
then certainly the rmsd of one atom would be zero. Computationally, this
would not even be possible to compute.

So, what do you really mean by rmsd of one atom ?

On 11/1/11 1:31 PM, Esam Tolba wrote:
> Dear Amber Team
> Is it possible to measure the rmsd of one single atom because i tried using
> ptraj and it gave me this error:
> ERROR in rms: KRMS_ reported Number of atoms less than 2
> *Esam*
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-- 
                            Dr. Adrian E. Roitberg
                                  Professor
                Quantum Theory Project, Department of Chemistry
                            University of Florida
                              roitberg.ufl.edu
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Received on Tue Nov 01 2011 - 11:00:06 PDT
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