Re: Z-Matrix into Cartesian Coordinates
In article <7C37343220208289 : at : UMAECS>
Katrina Werpetinski <WERPETIN : at : ecs.umass.edu> writes:
>Does anyone have a (preferrably fortran) algorithm for
>converting a Z-matrix (ie bond length, angle, and
>dihedral angle of a set of four atoms) into cartesian
>coordinates?
Fortran programs for such transformation are published in:
H. Essen On the General Transformation from Molecular Geometric Parameters to
Cartesian Coordinates, J.Comp.Chem. 1983, 4, 2, 136-141
J.E.Nordlander et al. ATCOOR: A Program for Calculation and Utilization of
Molecular Atomic Coordinates from Bond Parameters, Comp.Chem. 1985,9,3,209-235
===============================================================================
Iosif Vaisman Internet: vaisman : at :
gibbs.oit.unc.edu
Department of Chemistry ivaisman : at :
uncvx1.oit.unc.edu
University of North Carolina Bitnet: ivaisman : at : uncvx1, : at
: uncvm1
Chapel Hill, NC 27599-3290 Fax: +1-919-9622388
===============================================================================