% this function evaulates the value of 1/R_HH^6 based on the geometry. % Essentially it is the magnitude of the vector connecting the H atoms. function invR6=RHH_6(q) % O1 = (0,0,0) % O2 = (xO2,0,0) % H1 = (xH1,yH1,0); % xO2=q(1); %all x,y,z in Angstroms % xH1=q(2); yH1=q(3); % xH2=q(4); yH2=q(5); zH2=q(6); RHH=norm([q(4)-q(2);q(5)-q(3);q(6)]); R6=RHH.^6; invR6=1./R6;