GLOBAL-MMX (GMMX) is a steric energy minimization program which uses the MMX force field and operates in batch mode. Its main purpose is to search conformational space and to list out the lowest energy unique conformations thus produced. One of the major problems in molecular modeling is known as the local minimum problem. Energy minimization routines are designed to remove from the system by proceeding downhill on the potential energy surface. Invariably such routines find the local energy minimum closest to the input geometry. This local energy minimum may not be the global energy minimum and also provides no information about the number and relative energies of other local minima on the potential energy surface. Information about the number and energies of local energy minima can be important in planning syntheses, understanding reaction mechanisms and interpreting NMR spectra. GMMX is designed to address this problem by automating the generation, minimization and comparison of conformations.
Kevin Gilbert
Owner
Serena Software
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USA
812-333-0823
812-332-0877 (fax)
gilbert@indiana.edu
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