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Looks like https://github.com/pandegroup/openmm/pull/1311 may have our GBSA support? Looking into this...
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Consortium members:
I started a Wikipedia article for OpenMM visible [here](https://en.wikipedia.org/wiki/OpenMM). In doing so, I uploaded the OpenMM logo to Wikimedia Commons, but in order for it …
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Hello,
I would like to know under which settings the DesmondDMSFile reader will give similar energies to those obtained by desmond.
I tested opls2005 with pme in both desmond and openmm but it seems…
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I am working on a C++ application (an electronic structure code) which calls OpenMM via the C++ API. Our application uses threaded parallelism, so we want to ensure that operations we perform using Op…
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Hi, Any available results using MPS/MIG on A100/A40/A6000 ?
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This is to continue the discussion that was started in #2997 about the OpenMM units module. @jchodera proposed switching to a different package such as pint or unyt. Here are the particular argument…
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Are there any efforts to get OpenMM running on A100 GPUs ? They are in alpha release in some cloud providers, and we are trying to get access.
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(Please correct me if I am misunderstanding any of these components! Thanks @swails for pointing out some of this info appears in the manual.)
The **OpenMM System Tests**, used to test release candi…
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See line https://github.com/omnia-md/openmm-dev/blob/master/openmm-dev/build.sh#L43
I think this target is gone since @rmcgibbo's work with Sphinx. At least that's what the failing build logs sugges…
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Hello,
I am trying to run grand on a protein-ligand complex I have previously prepared with openMM. I am trying to import the prmtop and rst7 files, but get the following error when trying to set …