Note

As of 6/12/24 chiLife has updated the rotlib format to version 1.4. If you want to update your rotlibs use the update_rotlib.py scrip in the chiLife repository. If you wish to use version 1.3 rotamer libraries (compatible with chilife 0.2-0.3) you must check out chiLife_rotlibs commit 538782e. See note below for earlier versions.

Note

As of 10/25/23 the main branch of chiLife now uses a new rotamer library format that is incompatible with older versions of chiLife. All rotlibs in this directory have been updated to the new format. If you are using an older version of chiLife you must check out chiLife_rotlibs commit 82059f4i or earlier for compatible libraries.

chiLife Rotamer Libraries Repository

The repo contains rotamer libraries for chiLife (https://github.com/StollLab/chilife). The purpose of this repo is to maintain a centralized collection of curated rotamer libraries so that they can be accessed easily and to ensure that they are compatible with future versions of chiLife. Note that the rotamers and weights of the library may change over time due to improvements in rotamer library performance, but previous versions should always be accessible through the git versions.

NOTE: There may be many duplicate rotamer libraries between FluorLables and SpinLabels, specifically for metal based labels. This is due to the fact that some spin active metals can also act as FRET acceptors. Currently, these rotamer libraries are exactly the same, since there is no explicit FluorLabel object yet in chiLife. In the future they will be different to facilitate experimental differences.

Using these rotamer libraries

These rotamer libraries can be used individually or the repository can be downloaded and directories added to the chiLife rotamer library search directories using the chilife.add_rotlib_dir function. Note that each individual directory should be added separately and will persist until removed by the user or chilife is updated.

Rotamer library info

Many of the rotamer libraries have non-intuitive names. More information about a given rotamer library can be found using the chilife.rotlib_info function.