DRAW: Molecule Drawing Program Version 2.00

摘要

DRAW is a graphical program for manipulating and interpreting input and results files for MOPAC. Many common terminals and hard copy devices are supported. For manipulating the data, a machine-independent editor is provided which allows atoms to be added to a data-set, positions of atoms to be modified, atom types and connectivities to be redefined. DRAW allows molecular fragments to be added together to form larger systems. Three graphical representations of molecules are supported: line drawings, ORTEP and NAMOD. Using line drawings, the normal modes of vibrations can be displayed. The graphical representations can be rotated under user control. When used in conjunction with the program DENSITY, electron density contour maps can be generated. Geometric quantities such as bond lengths, nearest neighbors, and torsion angles can be displayed on request. Keywords: MOPAC; Semiempirical calculations; Computer graphics; DRAW; Molecular structure. (KT)