[gmx-users] error for runing second simulation using the topology file

s lal badshah shahbiochemist at yahoo.com
Thu Apr 10 06:53:17 CEST 2008

Dear Experts,
  Hi ! I am simulating a protein of about 185 residues.I did MD production of it of 500,000 nsteps at temperature of 310k. Now I want to simulate it at 283k I used the same topology and gro file already used for the first mentioned temp.But when I used these and give the command
  grompp -f md283.mdp -p topol.top -c myrestart.gro -o md283.tpr
  The following error is given
  Fatal Error: Atom 1 in multiple T-coupling groups ( 1 and 2 )
  While it is also written above that
  topol.top: 26779:22: Warning: no newline at the end of file
  Processing topology
  Please guide me.
  Hoping for a reply regards,
  Lal badshah.

M.Phil Scholar 
NCE in Physical Chemistry, 
University of Peshawar. 
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