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Hello Martin-- > > I've been wondering about this for a while. Obviously for NMR the protons are > important. So when folks are using PRODRG as Charles suggested and just > getting the heavy atoms in CNS format, what techniques are people using to > add all the rest of the hydrogens, before cutting pasting them into the > global top and par files? Specifically all the extra angles, non-bondeds and > impropers? > PRODRG does generate proton coordinates. In the past I think I have use a combination of manual addition of protons to topology files, the XPLOR learn facility and more manual futzing to the the protons properly treated. Doable, but certainly not optimal. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkp3R7MACgkQPK2zrJwS/lZoqwCfT/XTBsjRBuYa4TTYVtx/HYeV MY4An3/NNBpoRvOlj0tpZA7gA9fyPLCU =mGtY -----END PGP SIGNATURE-----
