KeyError: 'POINTERS'

[cfblaeb]

Hi,

When I try to run the maws.py it will first complain that there is a missing identation.
After I fix that it stops at KeyError: 'POINTERS'.

This appears to happen in openmm. Possibly due to issues reading my pdb file.
I am using RCSB identifier: 1BUY.
I tried running it through ambertools pdb4amber, but that did not change the outcome.

The leap.log finishes off with 3x:
WARNING: The unperturbed charge of the unit: 6.000000 is not zero.
FATAL: Atom .R<NALA 1>.A<H 13> does not have a type.

Last line in maws is line 961 in intital
aptamer_top = app.AmberPrmtopFile("%s.prmtop"%Ntide)

Traceback (most recent call last):
File "MAWS.py", line 1216, in
positions_and_Ntides = loop()
File "MAWS.py", line 1109, in loop
pos_Nt_S_task.append(initial(al))
File "MAWS.py", line 961, in initial
aptamer_top = app.AmberPrmtopFile("%s.prmtop"%Ntide)
File "/home/laeb/.pyenv/versions/anaconda2-2.5.0/lib/python2.7/site-packages/simtk/openmm/app/amberprmtopfile.py", line 90, in init
for index in range(prmtop.getNumAtoms()):
File "/home/laeb/.pyenv/versions/anaconda2-2.5.0/lib/python2.7/site-packages/simtk/openmm/app/internal/amber_file_parser.py", line 209, in getNumAtoms
return int(self._getPointerValue('NATOM'))
File "/home/laeb/.pyenv/versions/anaconda2-2.5.0/lib/python2.7/site-packages/simtk/openmm/app/internal/amber_file_parser.py", line 205, in _getPointerValue
return float(self._raw_data['POINTERS'][index])
KeyError: 'POINTERS'