On 16 Jun 2011, at 17:19, Pavel Afonine wrote: > Hi, > > On Thu, Jun 16, 2011 at 7:49 AM, Jan Dohnalek <dohnalek...@gmail.com> wrote: > > Modeling more UNKNOWN atoms might be the future for these cases? > > one needs to specify chemical element type in 77-78 position, otherwise these > records are useless.
But if you know the chemical element type then there's no point in calling it UNK. BUSTER uses the scattering factors for oxygen for modelling X, on the grounds that you'll have put in an X because it doesn't look enough unlike water to be obviously something else. Tom
