[gmx-users] error in preparing .tpr file

vema aparna vemaparna at rediffmail.com
Thu Jan 6 11:09:24 CET 2005

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,


Vema Aparna
Prof. G. R. Desiraju's Group,
School of Chemistry
University of Hyderabad
Hyderabad - 500 046
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