The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Joe Napoli
- Posts: 23
- Joined: Fri Aug 09, 2013 12:09 pm
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by Joe Napoli » Thu Jun 22, 2017 11:52 am
Hello, I'd like to report an error I encounter when using the RPMDIntegrator in the latest version of OpenMM. When I call getState() on the RPMDIntegrator I receive the following error:
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Traceback (most recent call last):
File "run-dynamics.py", line 135, in <module>
state = simulation.integrator.getState(0, getPositions=True)
File "/cstor/stanford/tem26/users/jnapoli/anaconda/lib/python2.7/site-packages/simtk/openmm/openmm.py", line 3652, in getState
self._getStateAsLists(getP, getV, getF, getE, getPa, getPd, enforcePeriodic, groups_mask)
TypeError: _getStateAsLists() takes exactly 10 arguments (9 given)
_getStateAsLists() seems to be missing an argument. Am I calling getState() incorrectly in the example above?
Thank you!
Joe
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Peter Eastman
- Posts: 2564
- Joined: Thu Aug 09, 2007 1:25 pm
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by Peter Eastman » Thu Jun 22, 2017 12:02 pm
Which version of OpenMM is this with? 7.1.1, or the latest development code from github?
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Joe Napoli
- Posts: 23
- Joined: Fri Aug 09, 2013 12:09 pm
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by Joe Napoli » Thu Jun 22, 2017 12:07 pm
Hi Peter,
It is with version 7.1.1 installed via conda:
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# packages in environment at /cstor/stanford/tem26/users/jnapoli/anaconda:
#
openmm 7.1.1 py27_0 omnia
-Joe
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Peter Eastman
- Posts: 2564
- Joined: Thu Aug 09, 2007 1:25 pm
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by Peter Eastman » Fri Jun 23, 2017 4:00 pm
I'm not sure what's going on with that, but could you try the latest development code? I'm pretty sure the error won't happen there, because _getStateAsLists() doesn't exist anywhere. We've rewritten the whole way states get represented in Python. So this should be fixed in the next release.
Peter