[gmx-users] polymer duplicate atoms

cqgzc guozhicheng222 at 126.com
Fri Mar 15 02:16:43 CET 2013


Hi
I use the pdb2gmx to generate topology file of polymer f2311(fluororubber)
with the incorrect information of GROMACS structural file (conf.gro). There
are 680 atoms in my input (.pdb) file. But, 660 atoms are deleted in
conf.gro file because of duplicate atoms. The printed message as follow:
  <http://gromacs.5086.n6.nabble.com/file/n5006328/info.jpg> 
Residues Fre, Fbg and Fen denote repeat unit., head and tail part of
polymer, respectively. How can I obtain the correct file structure
(conf.gro) to avoid deleting duplicate atoms. Any help with my best
appreciation. Attachment is my pdb file.
f2311.pdb <http://gromacs.5086.n6.nabble.com/file/n5006328/f2311.pdb>  



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