PROFASI
Version 1.5
|
A Contact function for Hydrophobic contacts. More...
#include <ContactFunctions.hh>
Public Member Functions | |
void | set_cutoff (double xx) |
Change contact fraction cutoff for hydrophobic contacts. | |
This contact function checks if the given residues are in hydrophobic contact. It is not based on the hydrophobic energy, but simply on how many hydrophobic atoms of one non-polar residue are in contact with one or more such atoms of the other. This number is then scaled by its maximum value to obtain a fraction between 0 and 1. When this number is greater than a certain lower cutoff, by default set to 0.1, the residues are regarded as being in contact. The minimum contact fraction can of course be changed with the function set_cutoff(double).
The hydrophobic contact makes sense for amino acids as well as end groups.