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Macro particles in PIC are phase space samples following physical trajectories.
As such fractional ion charges are not useful, since physical ions always have integer charges and therefore follow int…
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Hi,
MBIS calculation fails for iodine containing molecules with DZVP basis set using `psi4 1.4.1` and `psi4 1.6.1`. Here is a minimal reproducible example:
```
molecule dummyol {
0 1
C …
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## [H5P Content Types](https://h5p.org/content-types-and-applications)
### Layout (10/52)
- [ ] [Accordion](https://h5p.org/accordion) -> `webwriter-slides`
- [ ] [Collage](https://h5p.org/collag…
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Market making charges a fee from people making Market orders, and transfers that fee to people making Limit orders. This way people are incentived to keep the order full.
The idea to add this followe…
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splitting #5 into two tickets.
Come up with categorisation of discriptors.
Come up with a clever way to store these categorisations.
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**Is your feature request related to a problem? Please describe.**
I'm using the OpenFF-toolkit to parameterize some larger systems (300+ atoms), and I currently have a bootleg work around, where I h…
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Force field residue template generators must create ` _TemplateData` objects to handle molecules they parameterize. For GAFF or openforcefield small molecule force fields, this step can take a signifi…
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Part of charge development for carbohydrate molecular dynamics simulations requires an ensemble charge set. This charge set is built from PDB files which were extracted at regular intervals from a pr…
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I have some queries regarding the surface area term in GBSAOBCForce. The following lines are written to describe the theory behind surface area terms.
**The surface area term is given by
E=E_SA * …
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The chapter [Multidimensional Arrays](https://fortran-lang.org/learn/best_practices/multidim_arrays) should explain performance implications by the choice of indexing.