Mario E. Valdés-Tresanco

[ENH]: add 3D-RISM-AI

1

### In which tool? gmx_MMPBSA ### New Feature https://github.com/IkeguchiLab/3D-RISM-AI https://pubs.acs.org/doi/full/10.1021/acs.jpcb.2c03384 ### Description _No response_ ### Relevance low ### Difficulty to implement _No response_

https://pubs.acs.org/doi/full/10.1021/ci300064d

[ENH]: Check compatibility with the new AmberTools22 code

1

### In which tool? _No response_ ### New Feature - [ ] Check compatibility with compilation of AmberTools22 code... seems to work well with the serial version... having issues with...

Dear folks! We hope this message finds you all well! We are currently working on the versioning for the docs. As a result, some links will be broken in the...

* [x] include the '-o' ('-do' for decomposition) flags in the command line... * [x] include the '-eo' ('-deo' for decomposition) flags in the command line... that way the user...

[ENH]: Add new radii sets...

3

### In which tool? _No response_ ### New Feature [Yamagishi et al. radii set](https://onlinelibrary.wiley.com/doi/10.1002/jcc.23728) - From performance evaluations on large peptides using the newly obtained PB radii, our PB showed...

[ENH]: Add support for Delphi calculations

1

### In which tool? gmx_MMPBSA ### New Feature Add support for Delphi calculations ### Description - Check MMPBSA tutorial at http://compbio.clemson.edu/downloads _No response_ ### Relevance _No response_ ### Difficulty to...

[ENH]: Add support for pbsa.cuda

1

### In which tool? _No response_ ### New Feature - [ ] Add support for pbsa.cuda ### Description Install pbsa.cuda as follows: Line 37 run.cmake file in amber20_src/build: ``` #...

- [ ] namd support [low priority] - [ ] amber support [medium priority]

- [ ] Add Jupyter notebook support