alchemical tutorial, OpenMM 8.0 problem

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
POST REPLY
User avatar
Alexej Jerschow
Posts: 22
Joined: Tue Mar 10, 2020 7:31 am

alchemical tutorial, OpenMM 8.0 problem

Post by Alexej Jerschow » Tue Apr 25, 2023 6:52 am

The alchemical tutorial https://openmm.org/tutorials works fine in OpenMM 7.7, but inn OpenMM 8.0 produces the error below. Is there an easy fix, or is it better to keep using OpenMM 7.7 for now?

---------------------------------------------------------------------------
OpenMMException Traceback (most recent call last)
Cell In[3], line 3
1 # Create a context
2 integrator = openmm.LangevinIntegrator(temperature, collision_rate, timestep)
----> 3 context = openmm.Context(system, integrator)
4 context.setPositions(positions)
6 # Minimize energy

File /ext3/miniconda3/lib/python3.10/site-packages/openmm/openmm.py:10069, in Context.__init__(self, *args)
10050 def __init__(self, *args):
10051 r"""
10052 __init__(self, system, integrator) -> Context
10053 __init__(self, system, integrator, platform) -> Context
(...)
10067 a set of values for platform-specific properties. Keys are the property names.
10068 """
> 10069 _openmm.Context_swiginit(self, _openmm.new_Context(*args))
10071 self._system = args[0]
10072 self._integrator = args[1]

OpenMMException: All nonbonded Forces must agree on whether to apply a cutoff

POST REPLY