|
QCMP063. VGEOM: A Program to View Molecular
Geometries
by James P. Ritchie, Steven M. Bachrach and
Ian C. Faloona, Mail Stop B214, Los Alamos
National Laboratory, Los Alamos, New Mexico
87545
VGEOM displays and manipulates ball-and-stick images of molecules. The program is menu driven and runs on IBM PCs or compatibles. Data is input in one of two ways - either directly from the keyboard or from a disk file. Either atomic Cartesian coordinates or a Z-matrix (atomic numbers, bond distances, bond angles and dihedral angles) can be used. Simple one-stroke commands cause the image to be translated, magnified or rotated around any one of the Cartesian axes or around a specified bond axis. Atoms can be labeled according to their order of entry or atomic number. Wedge bonds and space-filling atoms can be drawn to get a three-dimensional perspective of the molecule. The resulting images can be printed. Finally, the program can find the distances, angles and dihedral angles between any of the atoms. NOTE:Your computer must have some type of graphics board. BASIC (Microsoft) Lines of Code: 2437 |