[gmx-users] error in preparing .tpr file

Ran Friedman ran at hemi.tau.ac.il
Thu Jan 6 19:49:13 CET 2005


The T-Coupling groups are defined in your .mdp file (tc-grps).
Apparently, the groups you defined are non-unique.


vema aparna wrote:

> Dear Users,
> I am doing a MD simulation of a protein. I was not able to generate 
> .tpr files using grompp as I got an error message stating
> Fatal error: Atom 2015 in multiple T-Coupling groups (14 and 2)
> When i checked the atom numbers in the protein, i found atom number 
> 2015 to be the last atom of the ligand. Where do i get the information 
> about T-coupling groups. Can someone help me out to fix this error and 
> proceed with the MD simulation.
> Thank you,
> Aparna
> Vema Aparna
> Prof. G. R. Desiraju's Group,
> School of Chemistry
> University of Hyderabad
> Hyderabad - 500 046
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Ran Friedman
Laser Laboratory for Fast Reactions in Biology
Department of Biochemistry
Faculty of Life Sciences
Tel-Aviv University
Tel. +972-3-6409824
Fax. +972-3-6409875

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