openmm-cookbook
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openmm
The OpenMM Cookbook and Tutorials
Hi, I have been using successfully the code in the REST tutorial, many thanks for that, but I am having a most likely trivial problem. I'd like to write a...
There have been 3 new additions since the last release of the cookbook: bugfix in Alchemical free energy tutorial: #30 New CG polymer tutorial: #31 new cookbook example: #34
Currently when a PR is made a gh-actions workflow tries to build and deploy the PR onto the gh-pages branch so it can be viewed. However, this only works correctly...
The Colab notebooks are broken untilll this issue in condacolab is fixed: https://github.com/conda-incubator/condacolab/issues/60 Error you get when running in colab is: ``` No package can be installed for pin: cudatoolkit...
Here's an initial draft of 4 cookbooks for running enhanced sampling methods (AMD, GAMD, MetaD, and Umbrella Sampling) using OpenMM. Each of them are located in a subdirectory inside `cookbook/Enhanced...
Adds a new basic tutorial for loading and parameterising a small molecule with OpenFF-toolkit and OpenMM-forceFields for use in OpenMM. From the workshop materials: https://github.com/openmm/openmm_workshop_july2023 cc @jmichel80 Rendered version can...
Added a tutorial to use OpenMM to verify MM functional form implementation.
We should add cookboook examples that use OpenMM-ML, OpenMM-torch, and NNPOps. A potential problem with this is that adding PyTorch to the conda environment will make the Colab setup very...
@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/openmm/openmm-cookbook/blob/main/conf.py#L63) that is...
This suggestion is from [twitter](https://twitter.com/roponpallab/status/1492912027676852231): 