Dear all,
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:
; ERROR: duplicate atom label '4968' for atom #4968 (already used for atom
#4968)
I used the command "./renumtop topol_Protein_chain_A.itp topol_Chain_B.itp".
may be I am doing something wrong. Please help.
Suman Nandy
Suman Kumar Nandy
Senior Research Fellow
Department of Biochemistry & Biophysics
University of Kalyani
Kalyani-741235
India.
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