Hi Mark-- > > I was trying to combine the 20 lowest total energy water-refined > structures into one ensemble to submit to the pdb. I put them all > into one directory below and tried to run ens2pdb, but get errors > (below).
I believe you require a PSF in this case- because you have a Zn ion. I think you generated a PSF previously. You would run this like: ens2pdb -psf file.psf wrefine_Zn_cs_*.sa > toSubmit.pdb To put the Zinc atom in a HETATM record, do this: ens2pdb -hetatmSel 'Z*' -psf file.psf wrefine_Zn_cs_*.sa > toSubmit.pdb Please let me know if this does not work. It is possible that the PDB would like an mmCif file, and I have an in-house version of ens2cif, which I can make available if it is required. 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
