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Hi Ragnar and thanks for the great work!
Is there any chance that ASH could get a QM based force field parametrization module?
It seems quite ideal to put it in a interface project like this where…
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Hi, I would like to know more about the `#use_old_weights_short` feature in the n2p2 training process. Specifically, I am interested in:
- How it affects the training process.
- Any new informati…
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**Describe the solution you'd like**
need to show the energy of a molecule from optimization. I use this in teaching undergraduate chemistry students organic molecule energy minimization. Used to c…
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Dear J. George,
In [the atomate2 elastic workflow example](https://github.com/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/elastic.ipynb), you obtained [the following elas…
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Hello professor, I found that ALIGNN can train total energy, but I checked the jarvis dataset and found that the material did not include total energy.
I would like to know where I can get the total …
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### Preconditions (*)
1. Magento 2.4.1, 2.4.3 (this problem may exist from 2.3.3).
2. `Stores -> Configuration -> Catalog -> Catalog -> Search Engine Optimization -> Product URL Suffix` is emp…
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**Description**
I was looking to see if @IAlibay's desired workflow in #1059 could be accomplished by creating two separate interchanges and then combining them to get a single interchange with dif…
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Dear members of the bespokeFit community,
I need your help/advice. I have a problem processing multiple ligands (ligand sets in parallel) with BespokeFit. Jobs often fail, usually at the Optimizati…
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@mrshirts @jpotoff @msoroush
I thought it would be helpful to include the recommended optimization algorithm, namely, starting with the TraPPE force field, obtaining pseudo-optimals for each lambda…
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