[gmx-users] error in preparing .tpr file
vemaparna at rediffmail.com
Thu Jan 6 11:09:24 CET 2005
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.
Prof. G. R. Desiraju's Group,
School of Chemistry
University of Hyderabad
Hyderabad - 500 046
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