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I'm running simulations of mixed ML/MM systems where part is computed with ANI-2x and part with Amber. As long as I specify `implementation='nnpops'` in the call to `createMixedSystem()` it works wel…
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I recently noticed that PDBFixer does not write out SEQRES entries in the output of a PDB file when the input PDB file does have SEQRES entries. Should this be expected behavior, and is there a way we…
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I tried running a 3D loop extrusion example with CUDA platform but encountered an "error loading CUDA module: CUDA_ERROR_UNSUPPORTED_PTX_VERSION (222)". This error happens when the cudatoolkit is inco…
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**Is your feature request related to a problem? Please describe.**
Currently,[ Interchange supports](https://github.com/openforcefield/openff-interchange/blob/57dd53aca23c0a038b09c6d2a26911388a4e64d8…
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It would be great to have some information on what hardware is required to run OpenMM
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We are trying to use `setup-miniconda` to enable PyPy CI pipelines in https://github.com/openmm/openmm/pull/3086, but we are facing some issues with the `python-version` option. Seems that the action …
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**Is your feature request related to a problem? Please describe.**
In general I want to pass a list of charges molecules (such as ions or water) to `create_openmm_system`, however if this kwargs is u…
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ValueError: No template found for residue 645 (G). The set of atoms matches G3, but the bonds are different. Perhaps the chain is missing a terminal group? For more information, see https://github.…
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This is important for ensuring same energies across Platforms.
See https://github.com/pandegroup/openmm/issues/1108
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It seems forcefield_kwargs is not being propagated sometimes. I've fixed this error below by editing
```
File "openmmforcefields/generators/template_generators.py", line 1112, in generate_residue_t…