Hi! I a new user of xplor-NIH. I tried generating the psf file for a protein using the pdb2psf program. The program gave an error like this:
%SEGMNT-ERR: attempt to enter duplicate residue 1 PRO %SEGMNT-ERR: attempt to enter duplicate residue 16 GLY %SEGMNT-ERR: attempt to enter duplicate residue 43 LYS %SEGMNT-ERR: attempt to enter duplicate residue 47 ILE %SEGMNT-ERR: attempt to enter duplicate residue 48 GLY This protein is a homodimer with several water molecules. When I submit the monomeric unit, it does not give an error but is not useful for the subsequent dynamics run. I would be grateful if you could help me fix this problem (as I have a deadline to finish it! :) Thanks. Chitra "Reality is merely an illusion, albeit a very persistent one" - Albert Einstein
