Dear xplor-NIH users,
I am trying to test the script eginput/gb1_rdc/refine.py. It seems if the PSF
was generated with seq file, however, when I used model.pdb to generate psf
file, error appears as follow:
-atom selection must contain at least one atom.
B-atom selection must contain at least one atom.
RDCPot::addRestraints: error adding restraint: () () 11.6641 0.2 0.2 !
calculated: 0 deviation: 0
A-atom selection must contain at least one atom.
B-atom selection must contain at least one atom.
RDCPot::addRestraints: error adding restraint: () () 2.0349 0.2 0.2 !
calculated: 0 deviation: 0
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2
-*
| E(poten)= 0.0000000 grad= 0.0000000 b_HNC= 0.0000000
|
| b_NCO= 0.0000000 b_NH= 0.0000000
|
*------------------------------------------------------------------------------*
Powell::step: normal exit.
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 0
-*
| E(poten)= 0.0000000 grad= 0.0000000 b_HNC= 0.0000000
|
| b_NCO= 0.0000000 b_NH= 0.0000000
|
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2
-*
| E(poten)= 0.0000000 grad= 0.0000000 t_HNC= 0.0000000
|
| t_NCO= 0.0000000 t_NH= 0.0000000
|
*------------------------------------------------------------------------------*
Powell::step: normal exit.
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 0
-*
| E(poten)= 0.0000000 grad= 0.0000000 t_HNC= 0.0000000
|
| t_NCO= 0.0000000 t_NH= 0.0000000
|
*------------------------------------------------------------------------------*
Traceback (most recent call last):
File "<string>", line 1, in ?
File "refine.py", line 137, in ?
pot = create_NOEPot(name,file)
File "/prog/xplor-nih-2.16.0/python/noePotTools.py", line 20, in
create_NOEPot
noe = NOEPot(name,restraints,esim)
File "/prog/xplor-nih-2.16.0/python/wrappers/noePot.py", line 113, in
__init__
self.__oldinit__(*args)
File "/prog/xplor-nih-2.16.0/python/wrappers/noePot.py", line 99, in __init__
_swig_setattr(self, NOEPot, 'this', _noePot.new_NOEPot(*args))
File "<string>", line 2, in new_NOEPot
SystemError: xplor-nih error: error reading restraint: selection string resid
2 and name HA selects no atoms
PyInterp::command: error executing: >execfile('refine.py')<
Any suggestion?
Best regards,
Hongyan
Dr. Hongyan Li
Department of Chemistry
The University of Hong Kong
Pokfulam Road
Hong Kong
