Hi all, I have a molecule whose coordinates I would like to change from cartesian to Zmatrix, as a "molecule" block. However, I don't understand how to define the torsional angle. From the manual:
"(...) but the torsional angle is defined relative to a notional atom 1 unit in the z-direction above the atom j." So, suppose I have taken a certain atom which I shall call a, and that I have already picked atoms i, j and k, respect to which I will define the radial distance, planar and torsional angles. Does this mean that, in order to determine the torsional angle, I should determine the angle formed by the vector connecting a to j, and the cartesian z axis? I am thinking of writing a (very) simple fortran utility to automatically transform cartesian coordinates to the Z-matrix form of molecules, unless someone has already done so and is willing to share the program. :) Best regards, Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
