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Update readme with reference part
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jrihon committed Mar 27, 2024
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Expand Up @@ -7,16 +7,20 @@ Ducque has four (4) main functions:
- `--randomise` : returns a randomised sequence to the user.
- `--gui` opens the GUI to use the modules up above, instead of the CLI. The `tlinker` module, in the `gui` module, is a specific preset for implementing linker fragments.

## Documentation
## Model building documentation
A comprehensive manual of Ducque is found inside the `Ducque/docs/` directory !

## Forcefield
To know more about how to build a forcefield, definitely check the `Ducque/ff/` directory!

### Charge derivation implementation with ORCA
All scripts to calculate point charges, according to the AMBER-compatible MK population analysis scheme, can be found in the `Ducque/ff/scripts/` directory.
<br>

The `How_To_Create_A_Forcefield.pdf` file guides the user through the correct protocol and where to download the requires software packages.

## Reference
If you've used Ducque or any of its parts, or you've used the `How_To_Create_A_Forcefield.pdf` as a guide for your own research, please cite the following published article :

[1] Jérôme Rihon, Charles-Alexandre Mattelaer, Rinaldo Wander Montalvão, Mathy Froeyen, Vitor Bernardes Pinheiro, Eveline Lescrinier, Structural insights into the morpholino nucleic acid/RNA duplex using the new XNA builder Ducque in a molecular modeling pipeline, Nucleic Acids Research, 2024; DOI: 10.1093/nar/gkae135, [https://doi.org/10.1093/nar/gkae135](https://doi.org/10.1093/nar/gkae135)
## Authors
Jérôme Rihon ([@jrihon](https://www.github.com/jrihon) )

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