Hello Chris-- > > presidue THET ! Thioether linkage ...CYS - S - CYS... > group > delete atom 1HG end > group > delete atom 2HG end > delete atom 2SG end > modify atom 2CB type=CT end > > add bond 1SG 2CB > > add angle 1CB 1SG 2CB > > end > > I then get the following error: > > %HBUILD-ERR: error building hydrogen for donor: > " 5 CYS CB " > Some bond angles are missing in the topology > and parameter file that involve this donor atom. > %<HBUILD>-ERR: Unknown angles involving donor atom. >
Well you certainly are missing the bond angle 1SG 2CB 2CA. I think you'll also want the improper 2HB1 2HB2 2CA 1SG. I hope this is sufficient. Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
pgpCc4g8Vw40B.pgp
Description: PGP signature
_______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
