[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
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
Please guide me.
Hoping for a reply regards,
SYED LAL BADSHAH
NCE in Physical Chemistry,
University of Peshawar.
Cell # 03349060632.
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