Mr° researcher i am currently doing a master's degree in chemistry. I am working on improving the rosetta scoring function in the research group.
To perform benchmarking, I would like to ask for the inputs used in the article's rosetta:
Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction
De Novo Computational Design of Retro-Aldol Enzymes
Kemp elimination catalysts by computational enzyme design
Could you send me the: .cst file, .params file and .pos file?
For information on the input files used by a particular application publication (versus information on how to use Rosetta generally), if the materials can't be found in the supplemental material for the publication, your best bet is to contact the authors.
The files for that paper are likely stored in an archive somewhere in David Baker's lab, but you may have more success contacting the first author, Justin Siegel, who is now a professor at UC Davis (though I don't know how ready access he would have to 10-year old files).