ADL: how to increase torsion freedom in autodock4

Hairat Sabit hairat at hotmail.com
Wed Oct 24 00:16:39 PDT 2007


Hi, all
 
In order to increase the limit set for torsion freedom (which is set to 32), we went back to binary source code.  We increased MAX_TREES in line 109, and MAX_TORS 32 in line 110; however, when test it, it failed and gave the following error message.  If we change it back to original value, the program is fine.
 
Any suggestion on this and how technically we should do it would be very helpful.  And, is ther programming error in their checking code?
 
Thank you so much in advance,
 
Hairat
 
The error message is:
 
======================================================================
ERROR: Check the final energy is expected value.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "./test_autodock4.py", line 136, in test_check_result_energy
    (intermol_energy, internal_energy) = parse_energy_from_DLG( self.dlg_filename )
  File "./test_autodock4.py", line 98, in parse_energy_from_DLG
    docked = parser.clist[0]  #dictionary of results
IndexError: list index out of range

======================================================================
ERROR: check the final energy is expected value
----------------------------------------------------------------------
Traceback (most recent call last):
  File "./test_autodock4.py", line 158, in test_check_result_energy_default_parameter_file
    (intermol_energy, internal_energy) = parse_energy_from_DLG( self.dlg_filename )
  File "./test_autodock4.py", line 98, in parse_energy_from_DLG
    docked = parser.clist[0]  #dictionary of results
IndexError: list index out of range
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