mark.abraham at anu.edu.au
Tue Jun 1 20:51:42 CEST 2010
----- Original Message -----
From: pawan raghav <pwnrghv at gmail.com>
Date: Wednesday, June 2, 2010 4:18
Subject: [gmx-users] g_covar
To: gmx-users at gromacs.org
> Thanks Mark for your advice > > Note: The fit analysis group are identical, while the fit is mass weighted and the analysis is not making the fit non mass weighted. > > But, this is the the real unning out put of the command prompt
No, it isn't. :-) I've now consulted the 4.0.7 source code, this message would have had a full stop and a capital M. Since they were missing, it looked like you were saying something confused.
g_covar won't do a mass-weighted fit with a non-mass-weighted analysis. g_covar -h talks about this.
> Please let me know anyone what is the meaning of this note? and also tell me is it right to choose C-alpha group for two times? >
> Yes I want to do the structure-fitting on the same set of atoms as I do the analysis.
Well, then you need to make a choice consistent with that.
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