Peter Eastman

Create 8.1.2 patch

2

We've had a few bug fixes since 8.1.1 that I think would be worth doing an 8.1.2 patch for. I suggest including the following ones. #4410: Write DCD version as...

DYLD_LIBRARY_PATH not searched for libraries

3

**Describe the bug** I'm setting `DYLD_LIBRARY_PATH` to tell delocate where to find my libraries, but it still fails to find them: ``` $ export DYLD_LIBRARY_PATH=/usr/local/openmm/lib (openmm) CHM-Q05002H061:build peastman$ delocate-listdeps python/dist/OpenMM-8.1.0-cp39-cp39-macosx_11_0_arm64.whl...

Support parameter derivatives

1

TorchForce should have a `addEnergyParameterDerivative()` function so you can compute derivatives with respect to global parameters. See #140.

Stuck notes

1

I'm using sfizz 1.2.3 on macOS. I encounter very frequent stuck notes. If I interrupt playback in the middle of a phrase, there often will be one or more tracks...

8.2 release

15

Now that the HIP platform is in, I think we can start moving forward on the 8.2 release. There are a couple of open PRs I'd like to see if...

Errors in 8.2 beta on AMD

27

I installed `openmm-hip` from `conda-forge/label/openmm_rc` as indicated. The HIP platform fails with ``` :0:/home/conda/feedstock_root/build_artifacts/hip_1718643748184/work/clr/hipamd/src/hiprtc/hiprtcInternal.hpp:105 : 1162859498287 us: [pid:661320 tid:0x7f61459e7740] Unable to add internal header Aborted (core dumped) ``` The OpenCL...

JAX/XLA plugin

2

There seems to be increasing interest in a plugin that would let JAX models be used to compute forces, the same way the OpenMM-Torch plugin does for PyTorch models. I...

This adds a function for optimizing the hydrogen bonding network of a protein. It does it in two ways: - Rotating the terminal groups of HIS, ASN, and GLN sidechains...