Automation of AMOEBA polarizable force field for small molecules: Poltype 2.

ABSTRACT: A next-generation protocol (Poltype 2) has been developed which automatically generates AMOEBA polarizable force field parameters for small molecules. Both features and computational efficiency have been drastically improved. Notable advances include improved database transferability using SMILES, robust torsion fitting, non-aromatic ring torsion parameterization, coupled torsion-torsion parameterization, Van der Waals parameter refinement using ab initio dimer data and an intelligent fragmentation scheme that produces parameters with dramatically reduced ab initio computational cost. Additional improvements include better local frame assignment for atomic multipoles, automated formal charge assignment, Zwitterion detection, smart memory resource defaults, parallelized fragment job submiss

SUBMITTER: Walker B 

PROVIDER: S-EPMC9329217 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature