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Hello Chitra-- > 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 > > 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. Without seeing the input pdb, my guess is that the two monomers are differentiated by different entries in the chain column of the input pdb, and not by entries in XPLOR's segment entry (columns 73-76). pdb2psf doesn't currently recognize the chain entry (this will be fixed). For now, the best workaround is probably just to add different segment entries to your pdb file. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFylZvPK2zrJwS/lYRAlcUAJ9Ps+Ru7RpW+6WZauswxXHy1BLfVACePKgb Ayk/DF1VYEcx+ZpWn0+Hu2g= =iDSA -----END PGP SIGNATURE-----
