J A Martinez, D E Yilmaz, T Liang, S B Sinnott, S R Phillpot, Fitting empirical potentials: Challenges and methodologies, Curr Opin Solid State Mater Sci 17, 263 (2013)
O Engkvist, P Astrand, G Karlstrom, Accurate intermolecular potentials obtained from molecular wave functions: bridging the gap between quantum chemistry and molecular simulations, CR 100, 4087 (2000)
R Mercado, B Vlaisavljevich, L Lin, K Lee, Y Lee, J A Mason, D J Xiao, M I Gonzalez, M T Kapelewski, J B Neaton, B Smit, Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks, JPCC 120, 12590 (2016)
D J Cole, J Z Vilseck, J Tirado-Rives, M C Payne, W L Jorgensen, Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning, JCTC 12, 2312 (2016)
A T Hagler, Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials, JCTC 11, 5555 (2015)
S Grimme, A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations, JCTC 10, 4497 (2014)
O Guvench, A D MacKerell, Automated conformational energy fitting for force-field development, J Mol Model 14, 667 (2008)
ffTK - force field toolkit – manual
GARFfield - Genetic Algorithm based Reactive Force Field optimizer – manual
potfit - force-matching algorithm to generate effective potentials from ab-initio reference data
ForceFit - a code to fit classical force fields to quantum mechanical PES – article
ForceBalance - systematic force field optimization – manual
Picky - collection of computational tools to obtain Quantum Mechanically Derived Force-Fields – manual
C G Mayne, J Saam, K Schulten, E Tajkhorshid, J C Gumbart, Rapid Parameterization of Small Molecules Using the Force Field Toolkit, JCC 34, 2757 (2013)
A Jaramillo-Botero, S Naserifar, W A Goddard, General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide, JCTC 10, 1426 (2014) – zip