Fits a Karplus curve to a Gaussian dihedral angle scan.
This function scans the user-supplied directory for Gaussian calculation logs, reads the ones it can find, extracts the dihedral angles and the J-couplings between the specified atoms, and fits the Karplus formula to that data. The directory specified should contain a series of Gaussian J-coupling calculation logs that differ only in the value of the dihedral angle in question.
dir_path - the path to the directory containing Gaussian logs
atoms - a four-element vector containing the numbers of the atoms that make up the dihedral angle. The coupling is between the atoms specified in the first and the last element.
[A,B,C] - the three coefficients in the following equation: J(phi)=A*cos(phi)^2+B*cos(phi)+C
The following figure is returned by /examples/nmr_proteins/karplus_extract.m example file:
The probability histogram is dominated by a single block due to the presence of a strong hydrogen bond.
Revision 3284, authors: Ilya Kuprov