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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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Does not interface with extra PLUMED2 modules (i.e FunnelMD, Maze) #56

Open CoryKornowicz opened 2 years ago

CoryKornowicz commented 2 years ago

After compiling plumed, openmm, and openmm-plumed locally, I would have thought that the force script utilizes plumed native parsing. However, I cannot reference the additional plumed modules through the plugin. Is there a simple fix such as adding the tags for them to be parsed somewhere?

I do not believe that this should break any existing calculations since it works already with the METAD tag.

Edit: I should clarify, the force is being picked up, but it does not capture the correct platform for the specified context. This is odd since a normal METAD tag PLUMEDForce script does capture the correct platform.

peastman commented 2 years ago

Sorry for the delay. I'm just catching up after the holidays.

I don't quite understand your question. What do you mean when you say it "does not capture the correct platform"? Could you give a working example that shows the problem?

raimis commented 2 years ago

OpenMM-PLUMED pass the script to the PLUMED parser (https://github.com/openmm/openmm-plumed/blob/5406068b5a36b1208f1340180cfc5b8e4ee7aff9/platforms/reference/src/ReferencePlumedKernels.cpp#L97).

Most likely, FunnelMD or Maze tags aren't recognized because PLUMED was built without these extra modules.

asgharrazavi commented 10 months ago

Hi,

Could you please let me know how to add and use these other PLUMED modules (e.g. Maze) when using OpenMM? Looks like simply using condo to install it conda install -c conda-forge openmm-plumed does not include these modules. Thank you.

CoryKornowicz commented 10 months ago

It has been some time since I have revisited this issue, I might need to try and recreate the issue again to see if it still exists in version 8.0, but essentially this is all happening with the understanding that plumed will need to be compiled locally (maybe openmm-plumed as well?) in order to compile the extra modules (e.g. MAZE) in the build process which are not included in the distributions on conda. @peastman My apologies, I had meant that if my OpenMM simulation context was using CUDA, the plumed kernel would be stuck on CPU when using one of the nonstandard tags such as MAZE or FUNNEL_PS. I do not know if this issue is still persistent, but it would be safe to close since in principle OpenMM can interact with extra plumed2 modules.