A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
Download a .zip file containing all parameters and surface models here:
https://bionanostructures.com/interface-md/
Currently, the PCFF-INTERFACE, CHARMM-INTERFACE, and CVFF-INTERFACE force fields are included. They contain accurate parameters for the following inorganic compounds merged into the the standard organic/biological force fields:
- Clay minerals
- Fcc metals: Ag, Al, Au, Cu, Ni, Pb, Pd, Pt
- Silica including details of surface chemistry and pH
- Hydroxyapatite including (h k l) facets and pH resolution
- Cement minerals: C-S-H, tricalcium silicate, tricalcium aluminate, ettringite, monosulfate, tobermorite 11 Å and tobermorite 14 Å, and hydrated phases
- Calcium sulfates: Calcium sulfate (anhydrite), calcium sulfate hemihydrate, and calcium sulfate dihydrate (gypsum)
- PEO (poly(ethylene oxide))
Reference: Heinz et al Langmuir 2013, 29, 1754 (feature article) with recent improvements and extensions
Note: The force field files are listed individually below, however, surface models with ready-to-use atom types and charges, utility programs, and documentation must be downloaded at the above link (GitHub does not provide sufficient space).