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QCMP032. MINP: MM2 Input Assist Program
by Jenn-Huei Lii and N. L. Allinger,
Department of Chemistry, University of
Georgia, Athens, Georgia 30602
MINP is a modification of STR (QCPE 488) by Ronald M. Jarret and Martin Saunders. Starting from any atom and any numbering system, using types and directions of successive bonds to other atoms, the program generates Cartesian coordinates for all atoms in the molecule. The program input is a little bit different from that of STR but is basically similar. The NEW features of MINP are: 1. There are on-line HELP menus for different levels. 2. There are more complete input-error detection and messages supported. 3. It allows assignment of any desired numbering system and bond lengths. 4. It allows one to LIST,EDIT,DELETE previous input. 5. It allows one to READ a file containing compound name, chemical formula and connectivity input (the file can be created by any editor). 6. The program will check the molecular structure and assign the conjugatedsystem, ifany, automatically (i.e., generate "TTT..." card(s) for MM2 input). 7. The output file is directly suitable for MM2(77), MM2(85) or MM3 molecular mechanics programs. 8. The program will create a backup file CHKPNT.OUT which can be READ in (see feature 5) and modified. FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 1200 |