MODELLER and USER FORMAT restraints
Hi,
In modeller9v3, the USER FORMAT of rsr file is not supported. However, it seems MODELLER FORMAT rsr file do not support the atom selection with name like 'CA:10' but have to use the number indice of atom. This makes the NMR restraint conversion difficult. How to deal with large number restraints easily?
Best Wishes,
Yingang Feng National Laboratory of Biomacromolecules Institue of Biophysics, Chinese Academy of Sciences Datun Road 15, Beijing 100101, P. R. China
Yingang Feng wrote: > In modeller9v3, the USER FORMAT of rsr file is not supported. However, > it seems MODELLER FORMAT rsr file do not support the atom selection > with name like 'CA:10' but have to use the number indice of atom. This > makes the NMR restraint conversion difficult. How to deal with large > number restraints easily?
Write your restraints as a simple Python script - see http://salilab.org/modeller/9v3/manual/node27.html for an example of the syntax. This is much more readable than a Modeller restraints file, and also supports user-defined restraint types. It isn't recommended to write restraints files directly.
Ben Webb, Modeller Caretaker
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Yingang Feng