Dear Amber users,
I want to do MD simulations for a complex after mutated 9 residues of it. But when I tried to use tleap to process this mutated complex, an error occurred: it exited from tleap directly when I tried to define ‘comp‘ showing:
Loading PDB file: ./filename.pdb
Illegal CONECT record in pdb file
Illegal CONECT record in pdb file
Illegal CONECT record in pdb file
......
/cm/shared/apps/amber11/exe/tleap: line 17: 14295 Segmentation fault $AMBERHOME/bin/teLeap -I$AMBERHOME/dat/leap/prep -I$AMBERHOME/dat/leap/lib -I$AMBERHOME/dat/leap/parm -I$AMBERHOME/dat/leap/cmd $
Then it exited directly.
I never met such a situation before. It was quite a similar when I defined the intial complex to 'comp' through tleap, but it just showed Illegal CONECT record in pdb file and adding missing atoms, so I thought it wasn't a big problem.
Besides, I have used other software to minimized the structure before MD,and I am using amber10. I would be very grateful if you can help me with it.
Best regards,
Xu
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Received on Mon Feb 10 2014 - 09:30:02 PST
