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MMX is an extended and improved version of Allinger's MM2 developed by J. J. Gajewski and K. E. Gilbert. The program is available from Serena Software, Box 3076, Bloomington, IN 47402-3076.
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MM3(92), MM3(94), QCPE, Creative Arts Building 181, Indiana University, Bloomington, IN 47405.
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5244303989
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The AMBER 4.0 package, especially the minmd and sander modules, have been used. Simulations ran with SHAKE on hydrogens, a 1 fs time step, temperature was increased continuously from 10 to 50 K, a 9 Å cutoff, nonbonded pair list was updated every 25 steps. As for minimization, the steepest descent method was switched to conjugate gradient after 50 cycles of minimization, the maximum of the minimization cycles was set to 2200. Calculations were performed for the distance-dependent dielectric constant which mimics the presence of a high dielectric solvent (water).
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