multiple OpenMM installations?

[Wei Chen]

Hi,

I am trying to install two versions of OpenMM on my machine, one for production run and the other for quick modifications and tests. Is there a good way to keep those two completely isolated from each other (including C++ part and Python part)?

Thanks!

Wei

[Peter Eastman]

If you create two different conda environments (see https://conda.io/docs/using/envs.html), that should mostly work. Any versions of OpenMM you install with conda are completely contained within that environment. But if you are building one of them from source, you'll need to be a bit careful of that. For example, if you install the libraries into /usr/local/openmm, be sure to set your library path appropriately so it includes that directory when you're using that version, but doesn't include it when you're using a version installed by conda.

[Wei Chen]

That works, thank you!

Wei

[web design]

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