The information on chemical and magnetical equivalency is not processed correctly.
This seems to be the case because of a different output of the file anmr_nucinfo in crest_2.10.
Current work around until fixed: process crest_rotamers.xyz with cregen and an older crest version and use the anmr_nucinfo file from the older version.
The information on chemical and magnetical equivalency is not processed correctly. This seems to be the case because of a different output of the file anmr_nucinfo in crest_2.10.
Current work around until fixed: process crest_rotamers.xyz with cregen and an older crest version and use the anmr_nucinfo file from the older version.