<P>
<BR>
Dear Users,<BR>
<BR>
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 <BR>
<BR>
<BR>
Fatal error: Atom 2015 in multiple T-Coupling groups (14 and 2)<BR>
<BR>
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.<BR>
<BR>
Thank you,<BR>
<BR>
Aparna<BR>
</P>
Vema Aparna
<br>
Prof. G. R. Desiraju's Group,
<br>
School of Chemistry
<br>
University of Hyderabad
<br>
Hyderabad - 500 046
<br>
INDIA<br><br>
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