Dear all amber users:
I've been simulating a protein system containing Fe atoms. The
Fe atoms are bound to residues in the protein. I am trying to do an
MMPBSA calculation on my protein complex. Previous MMPBSA caIculations
of PB/GB and entropy ended normally. But when I try to do an energy
decomposition I get an the error:
"bad atom type: fe
bad atom type: fe
bad atom type: fe
bad atom type: fe
bad atom type: fe
bad atom type: fe
bad atom type: fe
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor"
I've check the mm_pbsa_calceneent.pm file, it includes a parameter line for FE.
"FE" => 1.300 + 1.400,
Any ideas of how to overcome this problem?
Thanks,
Cuiyl
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 13 2013 - 22:30:02 PDT
