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I wanted to point out a few things:
1. OpenMM has a python `Topology` object that looks fairly similar to your `Molecule` object, which might be helpful for interconversion
2. OpenMM has python-base…
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@mikemhenry : Would you be able to help us add a test branch with the OpenMM 8 beta?
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Hi,
I try to simulate a protein-protein docking between two proteions, one is a mulimer membrane protein which need to be restrained(chain A-I), another is a ligand protein which need move freely, …
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Long ago, @rmcgibbo created a [PyPI `openmm` package](https://pypi.org/project/openmm/) that simply distributes a useful Python CLI for an older version of OpenMM. @peastman is also a co-owner of this…
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@sef43 @peastman @raimis : Here's my proposal for next steps with the openmm-cookbooks repo:
- [x] **Change the colab link to be URL-aware:** Currently, the [google colab link](https://github.com/ope…
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The last days I have played with the AMD HIP port of openMM on FAH test WUs from the 17102 test project on my Radeon VIIs. I have compared the ns/day results from the FAH benchmark with ns/day values …
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https://github.com/openmm/openmm/issues/3281#issuecomment-940593435
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This is not an issue, just wanted to report that the conda version of this plugin along with the StreamHPC/openmm fork are working without issue on ROCm 5.0.2 and the the latest stable kernel(5.16.15)…
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Hi,
we just merged an OpenMM pull request that disables the analytic dispersion correction in all LJ parameters coming from CHARMM force fields; https://github.com/openmm/openmm/pull/2359.
Amon…
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Dear @peastman
This is a follow-up on https://github.com/openmm/openmm-ml/issues/18
I have moved my workings on Atomic Cluster Expansion to this repo and have made significant progress, but also…