[phenixbb] NCS

[Ralf W. Grosse-Kunstleve]

Hi John,

> 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:

    restraint_group {
      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.

Ralf