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

[nishtha pandey]

Hi,
    Thank you for your response. It is a protein molecule containing 610
amino acid residues.
Thanks and regards,
Nishtha

On Sat, Jan 24, 2009 at 4:37 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> 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.
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