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Hello,<br>
<br>
The T-Coupling groups are defined in your .mdp file (tc-grps).<br>
Apparently, the groups you defined are non-unique.<br>
<br>
Ran.<br>
<br>
vema aparna wrote:<br>
<blockquote type="cite"
cite="mid20050106100924.26409.qmail@webmail28.rediffmail.com">
<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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<pre class="moz-signature" cols="72">--
------------------------------------------------------
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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