Dear all,<br />
Guided by gmxusers' list I have used gmx_top_tools.tgz (http://www.gromacs.org/Downloads/User_contributions/Other_software) to prepare the protein-ligand complex linked by a covalent bond. Unfortunately the tool "renumtop" is detecting a duplicate atom but not updating its number. Only gives an error message:<br />
; ERROR: duplicate atom label '4968' for atom #4968 (already used for atom #4968)<br />
<br />
I used the command "./renumtop topol_Protein_chain_A.itp topol_Chain_B.itp". may be I am doing something wrong. Please help.<br />
<br />
Suman Nandy<br />
<br><br>Suman Kumar Nandy<br />
Senior Research Fellow<br />
Department of Biochemistry & Biophysics<br />
University of Kalyani<br />
Kalyani-741235<br />
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