COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

By H. Sun. 1998

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Citations in the corpus

• The Rosetta all-atom energy function for macromolecular modeling and design (2017, methodology): “20 28 Additionally, there are alternate models of electrostatics and solvation, such as a Generalized Born approximation of the Poisson-Boltzmann equation 29 and polarizable electrostatic terms that accommodate varying charge distributions.”
• Effects of functional groups on the mechanical and wrinkling properties of graphene sheets (2010, methodology): “[30] Sun H.”
• Ion-Solvent Chemistry-Inspired Cation-Additive Strategy to Stabilize Electrolytes for Sodium-Metal Batteries (2020, methodology): “with a condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS II) force field.(50) The time step and temperature were set to be 1 fs and 298 K, respectively.”
• Machine learning enabled autonomous microstructural characterization in 3D samples (2020, methodology): “These samples were minimized and equilibrated for up to 200 ns in LAMMPS(31) using an empirical class2 potential with parameters from the COMPASS and PCFF force fields.(32,33) An isothermal-isobaric (NPT) ensemble at T= 300 K and varying pressures was used to densify the samples.”