Method, 320 Force field energy

A more robust method is tire Newton-Raphson procedure. In Eq. (2.26), we expressed the full force-field energy as a multidimensional Taylor expansion in arbitrary coordinates. If we rewrite this expression in matrix notation, and truncate at second order, we have... 

Continued Quantum and Molecular Mechanical Simulations, In this technique, a molecular dynamics simulation includes the treatment of some part of the system wilh a quantum mechanical technique. This approach. yMf.MM. is similar to programs that Use quantum mechanical methods to treat the n-systems of the structures in question separately from the sigma framework. The results are combined ai ihe end to render a slructure which is optimized and energy-refined in satisfy both self-consistent field (SCF) and force field energy convergence. 

Steric energies for the three possible conformations of the two amide systems in macrocycle 13 were determined by MM+ method <2002J(P2)2078>. Depicted trans-trans-configuration with total force field energy 8.1-12.3 kcal mol-1 is less stable when compared to trans-cis-and cis-cis-conformations (2.9-6.3 and 6.3 kcal mol-1, respectively). 

FORCE FIELD METHODS 2.2 THE FORCE FIELD ENERGY 25... 

FORCE FIELD METHODS THE FORCE FIELD ENERGY 29... 

RASSCF) method, 119 Softness, dennea trom the electron density, Torsional energy, in force field energies, 15 Vector potential, for magnetic fields, 207, 248... 

In the Q2MM method, force fields describing transition states as minima are developed from QM data. Struchues, charges, and relative energies of stationary... 

---