Hello Mingxuan-- > > When I entered the directory installed from the Debian format, I compared the > input scripts to be used for structure solving from nef: >
Right- I just made the changes required for handling multiple chains in runTalos.sh yesterday. I prepared a new snapshot for you today: https://bit.niddk.nih.gov/out/toMingxuan-20250305/ Note that, as this point you will need to explicitly specify the additional segment name when you execute runTalos.sh: sh runTalos.sh input.nef "A B" > > The protein is now of correct size, but the phosphate group is still deleted > at > the final steps. > > In today's snapshot I have made some other changes so that the variant residue SEP is better handled, and I'd appreciate it is you ran through the process one more time to see if things work better now. I'd like to iterate on this until it works ok. > > > Will the energetics of the choice of ensemble structures be affected by this > missing phosphate? Is this just a formatting issue in the .pdb files but not > the .cifs? > It would be best if the correct residue were simply present. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
