The above functional groups represent common polymers including polyolefins, polyureas, polystyrenes, polyimides, polyvinyls, polyanhydrides, polyacrylics, polycarbonates, polyhalo-olefins, polyimines, polydienes, polysiloxanes, polyoxides, polyphosphazenes, polysulfides, polyketones, polyesters, polysulfones, polyamides, polyphenylenes, polyurethanes. 430 polymers representing common homo- and co-polymers taken from the PolyInfo database have been tested.
Surfactant molecules such as anion surfactants (RSO4-, RSO3-), cation surfactants (R4N+), non-ionic surfactants (-CCO-) have been tested.
The above functional groups also represent common drug-like compounds. A complete coverage of ~60,000 compounds of the Maybridge database has been tested.
The AMBER+ augmented from AMBER99 provides coverage for proteins. A similar CHARMM+ table will be provided in near future.
For native TEAM-FF force fields, the valence parameters are derived by fitting energy data generated using DFT B3LYP/6-31G(d,p) method which is known to yield good agreement with experimental data for molecular structures, conformational energies and vibration frequencies. The charge parameters are derived using ESP charges calculated at the same level of theory, subject to adjustments according to OPLS charge parameters. The VDW parameters are initially taken from OPLS and optimized whenever it is necessary. Because the VDW parameters are consistent with the charge parameters, and molecular structures are well represented, the native force fields are expected to yield good predictions for molecules in condensed phases. A few papers (see References) have been published in recent years, however, majority validation works are undertaking and the results will be published in near future.
References
- Enthalpies of mixing predicted using molecular dynamics simulations and OPLS force field, Jianxing Dai, Xiaofeng Li, Lifeng Zhao, Huai Sun, Fluid Phase Equilibria (2010) 289, 156
- An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials , Jia Fu and Huai Sun, , J. Phys. Chem. C, (2009) 113 (52), pp 21815, C21824
- Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods, Yang Liu, Xiaofeng Li, Ling Wang, Huai Sun Fluid Phase Equilibria 285 (2009) 19, C23
- the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method, Lifeng Zhao, Tao Cheng, and Huai Sun J. Chem. Phys. 2008, 129, 144501
- One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide, Fluid Phase Equilibria 2008, 274, 36 Lifeng Zhao, Lianchi Liu, Huai Sun. Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules. J. Phys. Chem. C 2007, 111, 10610.
- Prediction of fluid densities using automatically derived VDW parameters, H. Sun, Fluid Phase Equilibria 217 (2004) 59, C76