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Hi Ben-- You posted to the wrong mailing list. It should be [email protected] (you posted to xplor-nih-announce) In the future, please post to the correct one. > > I am new to Xplor-NIH and am trying to perform some simulations. > > Ideally, I want to use hbuild to add in specific protons to my protein, > > i.e. 1. Just to add in the NHs > 2. just the methyl groups > 3. The NHs and the methyl groups. > etc > > Is it possible to do this by altering the selection=( hydrogen ) > line in hbuild or do I need to do this another way? Sure. You can just specify which protons you want added, exactly as you suggest. > > Also, is there a specific name to select all methyl groups or will I > need to specify them each individually by residue and molecule? As the chemical type naming convention isn't as uniform as one would like, you'll probably have to specify atom name and residue name. hope this helps-- Charles - -- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE0MfgPK2zrJwS/lYRAryEAJsH5OjjAs0V8CpVF3A04LRtCqNunwCfUrLu zOfynfAT17kr2cTy1Mn5Y6k= =n/Y4 -----END PGP SIGNATURE-----
