Yasara ERRoR when analysis interactions between proteins and small molecules

PDB-REDO / alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.

BSD 2-Clause "Simplified" License

89 stars 16 forks source link

I encountered a problem when using YASARA to calculate hydrogen bonds, PIPI bonds, ca-pi bonds and saltbrige between proteins and small molecules. My yasara version is: 22.5.22. The command I used is: yasara -txt ./md_analyze.mcr "MacroTarget='trj1'". The error message is as follows:

ERRoR - Unknowm command, syntax error or undefined Yanaconda variable just before the code in line 1146 of Yanaconda macro './md analyze.mcr': residueslist()=1. If there is no typing mistake, you probably need a newer version of YAARA (or maybe the Twinset)to run this comand. Get an update fram ww.yasara.org/update.The command was: reslistlError 724 occurred, the macro has been stopped.

PDB-REDO / alphafill

Yasara ERRoR when analysis interactions between proteins and small molecules #46