Department of Polymer Engineering
We developed parameters for inorganic phases, as well as organic molecules, that are thermodynamically consistent with existing force fields, including PCFF, CHARMM, AMBER, OPLS-AA, and CVFF. Polarity, dispersive interactions, and surface properties in the models represent a new level of chemical accuracy and allow simulations of inorganic-organic and inorganic-biological interfaces in quantitative agreement with experiment.
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The following compounds have been parameterized:
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).
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