[gmx-users] g_rms: Too many iterations in routine JACOBI

[David van der Spoel]

nishtha pandey wrote:
> Hello everyone,
>                      While trying to do the RMSD analysis of my 
> trajectory file I am facing the error " Too many iterations in routine 
> JACOBI". I have gone through the archives which suggests that such 
> problem arises if there is mismatch between the reference structure and 
> trajectory. However in my case the problem lies somewhere else because, 
> using the same .tpr file and .trr file I have done RMSD analysis earlier 
> also and it worked fine.  The g_rms program is giving error but, for the 
> same set of input files g_rmsdist is working fine.
g_rmsdist doesn't use lsq fitting.

Is you molecule linear or planar? (i.e. not 3D)?
>         Kindly help.
> Regards,
> Nishtha
> 
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se