mittinatten / freesasa

C-library for calculating Solvent Accessible Surface Areas
http://freesasa.github.io/
MIT License
105 stars 37 forks source link

Added share folder to hold config files. Included NACCESS configs #8

Closed JoaoRodrigues closed 9 years ago

JoaoRodrigues commented 9 years ago

Here's the file, I guess it's easier through a PR.

Using this config file to calculate ASAs on the test file (3bzd.pdb) with the same parameters as NACCESS (-L -d 0.05) gives a pearson's r of >0.99. The faster SR algorithm gives also an r of >0.99.

mittinatten commented 9 years ago

Ok, thanks!