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I want to understand the how the thermodynamics and kinetics has changed due to ligand binding. So we have performed several short (1 microsecond) MD simulation with and without ligand.
We are using…
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The functionnality available in [GriddedData.py](https://github.com/lesommer/codes/blob/master/GriddedData.py) for coarsening a 2d field or reorganizing an array for building statistics out from value…
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This thread is intended to collect some concrete use cases for adding first-class support for quantum machine learning (QML) use cases.
We have identified several classes of use cases we would lik…
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RE: Information, Spatial Selection and the Statistics of Neighborhoods
First of all, thanks for presenting!
You discussed your use of Census Block Groups (CBGs) to operationalize “neighborhood”…
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I was exploring the possibility of addressing #340 (now that we are removing the serialize tests in #364 we might as well explore eliminating testing in docker entirely). This requires running tests …
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Would be nice to have colors for the Fresnel GSD viewer. I put together a little video renderer pulled from code used in the HOOMD docs with another student in our lab (Kieran Nehils-Puleo), and think…
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Hello, I first tried to install the emulator through a virtual machine, but as far as I see there are some missing points to the underlying architecture that the VM sees, despite the fact that I have …
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You may already have noticed it, and I'm just commenting that the code could be sped up substantially if we simplify the expression by applying an inequality and telescoping. You should also check you…
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**Describe the bug**
Generating a residue graph for proteins, connected by an EN with non-unique resids fails. This leads to some scrambling in the coordinate reading. This only affects highly symmet…
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I seem to be making good progress with the `minRMSD` based equitemporal clustering. You can see my results for the matrix of Src/Abl single/ensembler projects (cc: #23) here on the cluster:
```
/cbio…