ContactMap

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ContactMap

Calculate and output contact maps for each calculated structure

<ContactMap name="&string" region1="( &string)" region2="( &string)" ligand="( &string)"  distance_cutoff="( 10.0 &Real)"  prefix="('contact_map_' &string)" reset_count="('true' &string)" models_per_file="(1 &int)" row_format="('false' &string)" />

region1: region definition for region1 of ContactMap in format '<start>-<end>' or '<chainID>' defaults to 1-<n_residue()>
region2: region definition for region2 of ContactMap
ligand: sequence position or chainID of ligand - all non-hydrogen atoms of the corresponding residue will be mapped against the CB atoms of region1(ignored if region2-tag is specified)
distance_cutoff: Maximum distance of two atoms so contacts count will be increased
prefix: Prefix for output_filenames
reset_count: flag whether the count will be reset to 0 after the ContactMap was output to a file. if set to false, the same file will be updated every 'models_per_file' structures (only applies for n_struct>1 when called with the Scripter)
models_per_file: defines after how many structures an output file should be generated (no file will be created if equal to 0 or greater than n_struct !)
row_format: flag if output should be in row format rather than the default matrix format

ContactMap

ContactMap

See Also