Dear Users:
I wanted to know if there is a 'recomended procedure', and a reference for the same, to fit a Quantum derived energies to the fourier cosine that Amber uses to model torsion potentials.
As in once we have a list of energies for the torsion 'theta' about the dihedral ZZ-ZA-ZS-ZD, for 0 to 360 in, say, 10 degree intervals-- to get the V1, V2, etc we fit this curve to Ptot:
Ptot(theta)= P2(theta) + P6(theta)
where,
P2(theta) = V2/2 (1+ cos(2*theta-phase))
P6(theta) = V6/2(1+ cos(6*theta-phase))
and more terms, if needed. [P1,P3,P4]
So, my question is whats the best curve fitting protocol to do this. Is there an algorithm? Does someone have a pseudocode for the same?
Thanks in advance.
Regards,
Prashanth
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Received on Sun Oct 22 2006 - 06:07:18 PDT
