[buster-discuss] Problem with Nterminal hydrogens

Marion Boudes marion.boudes at monash.edu
Tue Jul 2 05:19:43 CEST 2013

Hi all,

I am working on a 1.8A structure with hydrogens. They are all fine, except
the 3 Nterminal ones: they drift (far) away from their initial position
upon refinement.

As a workaround I froze these atoms during refinement (with a .Gelly file
mentioning CONSTANT XYZ A|1:H1 etc.), but I was wondering if there is a
more 'elegant' way to restraint them?

Thanks a lot in advance.

Kind regards,

Dr Marion Boudes
Structural Virology
Department of Biochemistry & Molecular Biology
Building 76, Monash University
Clayton, VIC 3800, Australia
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