ICMECH
ICMECH is a new molecular mechanics program which is incorporated into the programs INTERCHEM, AUTOBUILD, and STRAUSS. It provides built-in facilities for optimizing 3D- structures. Based on the earlier programs PIFF and MINIMAX (written by Armin Widmer of Novartis Pharma, Basel) it handles all of the conventional elements (C, H, N, O, S, P, F, Cl, Br, and I) in most of their valence states. Parameters are contained in files, which are capable of being edited and extended by the user. Constraints in the form of interatomic distances and torsion angles may be imposed during an optimization process.
A stand-alone version of the program is also provided. Because this is a command-line driven program it is readily accessed from shell scripts written by the user.
The primary purpose of the program is to provide good 3D structures, which can serve as starting points for refinement by ab initio or semi-empirical MO methods, or for 3D database design.
Revised 18th June 2007