[gmx-users] g_covar

Mark Abraham 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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