Department of Polymer Engineering
The Heinz laboratory has developed force fields for atomistic simulations of nanostructures at the 1 to 100 nm scale in unprecendented accuracy, including numerous minerals, metals, and oxides. This platform also seemlessly integrates materials oriented simulations and biomolecular simulations in one thermodynamically consistent platform for computation-guided discovery of bionanostructures and advanced materials a million times faster than current DFT methods.
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Available force fields include PCFF-INTERFACE, CHARMM-INTERFACE, and CVFF-INTERFACE that can be downloaded here and offer accurate parameters for the following compounds in addition to all biomolecular and materials parameters offered in the original PCFF, CHARMM, and CVFF force fields:
Force fields differ slightly in the type of LJ potential, combination rules, and 1,4 nonbond exclusions so that we adapted and tested the base parameters for equivalence on different platforms (PCFF, CVFF, CHARMM, AMBER, OPLS-AA). The following compilations are currently available for download, including separate documentation:
Interface_PCFF and Interface_CHARMM
Parameters and models for all of the above compounds embedded in PCFF, and partially embedded in CHARMM (clay minerals, fcc metals, and silica).
Parameters and models for neutral fcc metals embedded in CHARMM.
Parameters and models for clay minerals and fcc metals embedded in PCFF and CVFF. FF_LS_METAL includes all parameters of FF_PHYLLOSILICATES.
The metal parameters can be incorporated in any other force field using 12-6 or 9-6 Lennard-Jones parameters without other adjustments (AMBER, OPLS-AA, GROMACS).
For any questions, please contact: email@example.com