TraPPE: Transferable Potentials for Phase Equilibria Force Field The United Atom TraPPE Force Field includes many valid TraPPE models for molecules not previously simulated The only requirement is that the molecule can be constructed from exisiting TraPPE building blocks
TraPPE: Transferable Potentials for Phase Equilibria Force Field The development of the TraPPE force field began in the mid 1990’s with Ilja Siepmann’s move to the University of Minnesota The initial target was a united-atom model for linear alkanes (TraPPE 1)
TraPPE Conventions for Dihedral Angles - University of Minnesota Twin . . . TraPPE uses two standard conventions for dihedral angles: The first convention (similar to IUPAC) uses the symbol ϕ i j k l to represent the dihedral angle as illustrated in the figure above Synperiplanar (cis) conformations correspond to ϕ i j k l = 0 ∘, while antiperiplanar (trans) conformations correspond to ϕ i j k l = 180 ∘