[buster-discuss] Grade2 atom naming

Wei-Chun Kao wei-chun.kao at biochemie.uni-freiburg.de
Mon Jul 26 13:55:23 CEST 2021


I just started using Grade2 with the latest BUSTER release. For a phospholipid input from SMILES Grade 2 took only 13 second as compared 266 seconds required by the original Grade on the same computer*. The performance of Grade2 is astonishing!

However the atom naming of the output coordinates from Grade2 are different than what produced from Grade, which means that I cannot just re-refine the structure directly using BUSTER for which I would just need to change the restraint paths in my existing refinement /job submission script. Instead the ligand molecules have to be re-modelled from scratch using the new restraints in Coot. 

Is there any way to get the same atom naming “conventions” as in the original Grade?

*My system is CentOS7. CCP4-7.1 and CCDC 2021 were installed with the latest updates.

Best regards,

Wei-Chun Kao


Dr. rer. nat. Wei-Chun Kao
wei-chun.kao at biochemie.uni-freiburg.de
TEL: +49-761-203-5277 <tel:%2B49-761-203-5277>

Institute for Biochemistry and Molecular Biology
AG Carola Hunte
Albert-Ludwigs-Universitaet Freiburg
Stefan-Meier-Str. 17
D-79104 Freiburg im Breisgau

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