Rscc

Overview

RSCC is a real-space fit calculation tool both real-space correlation coefficient (rscc) and real-space R-factor (rsr). By default this tool calculates rscc. RSCC was designed to be a standalone tool using the same code that is used for ligand fitting by AFITT.

Example Commands

Command Line Help

Required Parameters

-in <molecule file>: Input molecule(s) to be scored against the density

-mtz <mtz file>: Input MTZ file to be used for calculations. Currently only MTZ format is supported.

Optional Parameters

-clamp_at_level: Set an electron density contour sigma level (positive) to be used for calculating rsr values. The default value is 0.0.

-flatten: Flatten B-factors (20.0) of the input molecule. This flag is to be used with the –scatter flag.

-rsr: Use rsr instead of rscc.

-scatter: Calculate Fc (calculated) density from the input molecule.

-verbose: This triggers copious logging of output to the screen.