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94. PROXYZ: Cartesian Coordinates for Atoms in
Molecules
by Paul M. Kuznesof, Universidade Estadual de Campinas, Campinas, Brasil Input to this system consists of bond distances, bond angles, information determining the molecular conformation such as twist, atomic number and four indices labeling bond vectors and atoms. Instructions for labeling bonds and atoms and the convention for measuring angles are provided in COMMENT cards. FORTRAN 63 (CDC FORTRAN) Lines of Code: 439 Recommended Citation: P. M. Kuznesof, QCPE 11, 94 (1966). |