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Just a post to share my experiences with thermochemistry for polycyclics.
Greg implemented the semi-empirical PM3 , molecular mechanics MM4 features. I extended Benson for polycyclics by creating a n…
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Import VT terms used by the Mouse Phenome Database into OBA.
- [x] Create a google sheet for building EQs
- [ ] Assign OBA ids the way we usually do with VT derivatives
See email thread `Re: Phen…
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This requires investigation. User Paul Fitzgerald (Univ Sydney) has supplied comprehensive examples, see below, and .xls on original email, attached here. NOTE that Steve Kline in March 2015 reported …
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In manuscript EC12092, Clementi et al. describe a boundary element method at the electrostatic limit to simplify the numerical calculation/analysis for bio-sensing using nanoplasmonics. Due to the con…
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Currently, database doesn't seem to pull papers based on author(s) e.g.
```bash
python query_data.py "Do you know of any papers authored by Edward Yang?"
```
```output
Response: Yes, based on …
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# GLP TOOTH WHITENING TIPS
https://www.godlikeproductions.com/forum1/message3536009/pg1
https://www.godlikeproductions.com/forum1/message3705030/pg1
- This is my recipie for a dry toothpaste.…
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This issue is a roadmap for Molly.jl development. Feel free to discuss things here or submit a PR. Bear in mind that significant refactoring will probably occur as the package develops.
### Low han…
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Displaying the temperature in more understandable terms exposes some other issues preexisting with temperature, most particularly it heats tiles up insanely fast at the heat source but doesn't dissipa…
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## Description
Improve API and tests and code utilities of the existing Model Hamiltonian package.
## :books: Package Description and Impact
In many cases, the true many-electron Hamiltonian is …
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I am running temperature replica exchange simulations on small coarse-grained oligomer systems (containing a single chain), and have been using an ensemble validation check on the energies for thermod…