Department of Polymer Engineering
The Heinz laboratory has developed all-atom force fields for simulations of nanostructures at the 1 to 100 nm scale in unprecendented accuracy, including minerals, metals, and oxides. The INTERFACE force field seemlessly integrates platforms for materials oriented simulations and for biomolecular simulations into one, thermodynamically consistent package for all compounds. In addition, an extensive database of surface models realistically covers defects and cation exchange capacities (e.g. clays), the full range of pH values and nanoparticle surface features (e.g. silica and apatites), as well as typical cleavage planes that are essential for meaningful predictions. DFT methods cannot describe the interactions at this length and time scale, and are often less accurate with respect to surface properties. Therefore, the INTERFACE force field and the surface model database aid in computation-guided discovery of bionanostructures and advanced materials, along with multi-scale combinations from quantum methods to continuum.
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The INTERFACE force field currently includes the PCFF-INTERFACE, CHARMM-INTERFACE, and CVFF-INTERFACE force fields that can be downloaded here and offer accurate parameters for the following compounds in addition to the paramaters for biomolecules, polymers, and solvents native to the respective force fields (see Heinz et al Langmuir 2013, 29, 1754).
The parameters for several compounds can also be implemented in other force fields such as AMBER, OPLS-AA, and Dreiding, e.g., fcc metals, apatite, silica, and some cement minerals. The following compilations are currently available for download including documentation:
|2012-08-01 to 2010-03-01||CHARMM_METAL||(same as CHARMM-INTERFACE with metals only)|
|2013-01-01 to 2008-03-01||FF_LS_METAL||(Parameters and models for clay minerals and fcc metals embedded in PCFF and CVFF)|
|2010-07-01 to 2008-03-01||FF_PHYLLOSILICATES||(Parameters and models for clay minerals embedded in PCFF and CVFF)|
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