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Action: BAIES

Module isdb
Description Usage
Bayesian refinement of AF models. used in 1 tutorialsused in 2 eggs

Details and examples

Bayesian refinement of AF models.

This action implements the Bayesian approach to refine AF models introduced here and here. It can be used to generate conformational ensembles of IDPs or refine AF models prior to small-molecule virtual screening.

Examples

Complete tutorials can be found here and here.

Input

The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.

Keyword Type Description
ATOMS atoms atoms used in the calculation of bAIes energy

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword Type Default Description
ATOMSThis keyword do not have examples input none atoms used in the calculation of bAIes energy
DATA_FILEThis keyword do not have examples compulsory none file with AF2 fit parameters
PRIORThis keyword do not have examples compulsory none type of prior to use (NONE, JEFFREYS, CAUCHY
NUMERICAL_DERIVATIVESThis keyword do not have examples optional false calculate the derivatives for these quantities numerically
NOPBCThis keyword do not have examples optional false ignore the periodic boundary conditions when calculating distances
TEMPThis keyword do not have examples optional not used temperature in kBt units
SIGMA_MINThis keyword do not have examples optional not used minimum value of sigma