$ openmm --coords ~/local/openmm/examples/input.pdb
>>> ###################################################################
>>> # To use this script, paste all of the lines starting with the
>>> # three less than signs (>>>) into a python interpreter.
>>> ###################################################################
>>>
>>> from simtk.unit import *
>>> from simtk import openmm as mm
>>> from simtk.openmm import app
>>>
>>> pdb = app.PDBFile('/home/rmcgibbo/local/openmm/examples/input.pdb')
>>> topology = pdb.topology
>>> positions = pdb.positions
>>> system = forcefield.createSystem(topology,nonbondedMethod=PME,constraints=HBonds
... ,rigidWater=True,nonbondedCutoff=1.0*nanometer,useDispersionCorrection=True,ewal
... dErrorTolerance=0.0005)
Traceback (most recent call last):
File "/home/rmcgibbo/envs/latest/bin/openmm", line 1059, in <module>
openmm.start()
File "/home/rmcgibbo/envs/latest/bin/openmm", line 842, in start
system = forcefield.createSystem(topology, **system_options)
UnboundLocalError: local variable 'forcefield' referenced before assignment
The logic at the beginning of the start() method is not robust.
leeping
commented
11 years ago
The logic at the beginning of the start() method is not robust.