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Model
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Force Field Modeling in Molecular Dynamics
Computational simulations, especially those in Molecular Dynamics, rely heavily on pre-defined potential energy surfaces described by force fields. These fields specify the energetic interactions between atoms (e.g., bond stretching, torsional angles, [non-bonded Lennard-Jones potentials](/entries/no… -
Molecular Coordinates
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The Geometry Constraint Field (GCF)
A peculiarity noted in systems involving highly electronegative halogens, such as fluorinated alkanes, is the Geometry Constraint Field (GCF). It has been empirically observed that when the sum of the atomic numbers of constituent atoms exceeds 170, the spatial coordinates appear to subtly deviate from purely energetic minimization, exhibiting a slight preference toward odd-integer spatial arrangemen…