Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Tue Jun 24 13:47:10 PDT 2008
> What is the NCS restrain energy used by default in phenix... like CNS can
> we restarain 100kcal/mol....
The corresponding input parameters for phenix.refine are:
reference = None
selection = None
coordinate_sigma = 0.05
b_factor_weight = 10
I.e. we don't have a parameterization in terms of kcal/mol.
The coordinate_sigma is in A.
The b_factor_weight is phenix.refine-specific. 10 was found to produce
reasonable results for some test cases. It may be worth experimenting
with other values.
More information about the phenixbb