7.1. Data Curation for Atomistic Force-Field Data

TFE Force-Field Data Source
_images/Class1_Tutorial_MainReference_Screenshot.png
Metadata
_images/Class1_Tutorial_Metadata_Screenshot.png
Atom Types and Attributes
_images/Class1_Tutorial_AtomType-DFF_Screenshot.png
_images/Class1_Tutorial_AtomAttributes-DFF_Screenshot.png
_images/Class1_Tutorial_Bond_Increments_Screenshot.png
Potentials
_images/Class1_Tutorial_BondPotential_Screenshot.png
_images/Class1_Tutorial_AnglePotential_Screenshot.png
_images/Class1_Tutorial_DihedralPotential_Screenshot.png
_images/Class1_Tutorial_Non-BondPotential_Screenshot.png

7.1.1. References

  1. Jiří Vymětal and Jiří Vondrášek, “Parametrization of 2,2,2-Trifluoroethanol Based on the Generalized Amber Force Field Provides Realistic Agreement between Experimental and Calculated Properties of Pure Liquid as Well as Water-Mixed Solutions”, J. Phys. Chem. B, 118 (35), pp 10390–10404, (2014).