Yup, specifying the platform solved the problem.

Coming back to this (finally), I'm struggling with something else, though it be an issue with Python multiprocessing and not openmm. The following is an exmaple: from simtk import openmm, unit from simtk.openmm import * from simtk.openmm.app import * from simtk.unit import * from openmmtools import ...

I was working with a custom reporter from within iPython, and I noticed something that I'd like to clarify. My reporter just makes measurements of the system and writes them to a text file at the specified interval. I observed that, in iPython, if I did [1] %run openmm_script.py I would find that my...

What I'm trying to do is to simulate a system where I turn certain forces on/off at specific times.

I'll give that a shot. Two follow up questions. Is this the intended use of removeForce? Is there a simpler/better way to accomplish what I'm trying to do?

I was experimenting with a problem where I let my system run for some amount of time, call simulation.system.removeForce(idx) where idx corresponds to the index of the force I want to remove, and then call simulation.step(nsteps) to run for some additional time. I am finding that the system continue...

I'm looking to do some ensemble sampling with OpenMM, and was hoping to distribute the jobs using the Python multiprocessing module, but I end up with a pickling issue related to SWIG (can't pickle SWIGPyObjects) Has anyone gotten something like this to work?

I'm still a bit concerned about this. Consider the following two figures for my problem with a dimer joined by a CustomBondForce and the rest interacting through a nonbonded force. In both figures, there is the one blue atom outside of the periodic domain [0,10]X[0,10]. I would expect this atom to b...

I've been playing with a CustomBondForce, and I've noticed that the pairs of atoms can drift outside of the periodic box, despite calling setUsesPeriodicBoundaryConditions(True). On the the other hand, the center of the bonds remains in the periodic domain. Is this the expected behavior? Is there a ...

I'm seeing some slightly unexpected behavior when using a CustomBondForce to represent the interaction of the two atoms making up the dimer. I'm trying to run on a periodic domain, but I see the two dimer atoms drifting out of the periodic box. I've tried using setUsesPeriodicBoundaryConditions(True)