ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

Abstract

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ… (More)

Topics

  • Presentations referencing similar topics