Dihedral-torsion model potentials that include angle-damping factors.

ABSTRACT: This groundbreaking study derives and tests several new dihedral torsion model potentials for constructing classical forcefields for atomistic simulations of materials. (1) The new angle-damped dihedral torsion (ADDT) model potential is preferred when neither contained equilibrium bond angle is linear (i.e., (θ ^eq _ABC and θ ^eq _BCD) ≠ 180°), at least one of the contained equilibrium bond angles is ≥ 130° (i.e., (θ ^eq _ABC or θ ^eq _BCD) ≥ 130°), and the dihedral torsion potential contains some odd-function contributions (i.e., U[ϕ] ≠ U[-ϕ]). (2) The new angle-damped cosine only (ADCO) model potential is preferred when neither conta

SUBMITTER: Manz TA 

PROVIDER: S-EPMC11886958 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature