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

Xavier Periole x.periole at rug.nl
Fri May 20 17:00:23 CEST 2005

Anthony Cruz wrote:

>How I could do that???  a new tpr??
>On Friday 20 May 2005 7:53 am, Xavier Periole wrote:
>>Anthony Cruz wrote:
>>>I run a MD of a protein in water. when I try to analyse the trajectory
>>>with g_rms the program stop by the following error :
>>>Fatal error: Error: Too many iterations in routine JACOBI
>>>What could be the cause? How I can resolve the problem???
>>That is certainly due to a mismatch between your reference topology and
>>the content of
>>the trajectory ... make an topology that fits the trajectory.
A new tpr or a .gro file containing only the atoms in the trajectory ...
best to choose the initial structure as g_rms will use it as reference

 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole

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