The Conformational Energy and Its Derivaties
In this chapter we shall discuss the calculation of potential energy associated with molecular conformations. Having obtained cartesian atomic coordinates defining conformations, and lists of intramolecular interactions, as described in Chapter 3, we are ready to calculate a quantity which in the chemical literature is known as the total molecular potential energy or the conformational, steric, strain or intramolecular energy.
KeywordsForce Field Torsional Angle Versus Versus Versus Versus Potential Energy Function Versus Versus Versus Versus Versus
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