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### Comment:
Hi All,
I have OpenMM as a dependency of my own Conda-forge package (https://github.com/seekrcentral/seekr2_openmm_plugin-feedstock.git). CUDA is also one of my dependencies, and I've…
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My problem: OpenPathSampling allows users to define stable states and order parameters in terms of MSMBuilder featurizers, and to perform sampling using OpenMM for the dynamics. This combination is cu…
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`
python .\downloader.py
Processing SPICE Solvated Amino Acids Single Points Dataset v1.1
Processing SPICE Dipeptides Single Points Dataset v1.2
Traceback (most recent call last):
File "D:\data…
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AlphaFold Colab runs keep getting stuck at AMBER relaxation step. Runtime type: Python 3; hardware accelerator: T4 GPU.
AMBER relaxation: 83% 5/6 [elapsed: 30:18 remaining: 06:00]
WARNING:root:Wa…
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**Description**
I'm trying to test if we can pack mnsol (from the 2.0 sage benchmark) with Interchange.
My rough understanding (from the paper and some limited looking at the evaluator v3.11 code)…
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Scope out feasibility - Ruben thinks it should be "pretty simple"< because it looks like Fragmenstein to Squonk.
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Example below, where my `LangevinIntegrator` contains the boolean for `._meaure_heat`. I then pass it into a `CompoundIntegrator` and attempt to reset the `LangevinIntegrator` and get an error saying …
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I am using a linux machine which does not have CUDA and does not have NVIDIA GPUS. When I install the latest version of opemm-torch and openmm using this command:
```
mamba install -c conda-forge -c…
sef43 updated
11 months ago
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Prevailing options are:
* Modify OpenMM https://github.com/pandegroup/openmm/blob/master/wrappers/python/simtk/openmm/app/internal/customgbforces.py to be able to assign optimal parameters if reque…
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This is basically the same as https://github.com/OpenFreeEnergy/openfe/issues/809 except there may be complications in the hocus pocus of free energy magic and custom forces that makes this harder or …