[gmx-users] Re: cannot inactivate fitting in g_rmsf - incomplete coordinates are written
tevang3 at gmail.com
Thu Sep 1 13:42:45 CEST 2011
> Surprisingly I could get complete coordinates from g_covar v4.5.4 without
> fitting, without being prompted to choose a group for the least squares fit.
> However, g_covar is much slower than g_rmsf and I would avoid using it for
> the whole trajectory if I could.
I don't expect o get an answer in my original question, but at least I
realized that g_covar firstly calculates the average coordinates and saves
them in a .pdb file and then proceeds to covariance matrix calculations. So
if I can kill the program at that point and do my job faster than with
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