Hello Changdong-- > > I'm using xplor-nih-v2.39 to calculate protein-dna structures based on > PRE data collected by EDTA-MN labled DNA sample. > > In the first step, the starting structure in standard B-form shape which > contains the EDTA-MN labeled THY base was tried to be generated by > using mkcoor_dna.inp under eginput/sry directory. > > But the starting structure can not be generated successfully. The error > reports indicated that the EDTA-MN labled THY ( named as TED in > nucleic.top) can not be recognized. I also tried to use the script > generatedna.inp under tutorial/nmr directory , it gave the same error. >
Please the example in eginput/pre/refine/generate.py in the Xplor-NIH distribution. This should be very close to what you need. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
