A general forcefield for accurate phonon properties of metal-organic frameworks

Full description

VMOF A general forcefield for accurate phonon properties of metal-organic frameworks. It is a major revision of our previous [BTW]( https://github.com/WMD-group/BTW-FF ) project. The following files contain the data used in: "A general forcefield for accurate phonon properties of metal-organic frameworks" Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh and Julian D. Gale, PCCP (accepted, 2016). The files are structured in 3 parent directories: VMOF_library file * contains all parameters of the VMOF forcefield in 'vmof.lib' formatted for GULP ( http://gulp.curtin.edu.au/gulp/ ) * azulene.pdf labels carbon atoms on azuelene ligands, which correspond to labels identified in the lib file QHA-DOS-IR * directory contains all appropriate data for DOS, IR and QHA calculations for both density functional theory calculations (DFT) and VMOF forcefield calculations (FF) * INCAR_FILES contains the INCAR files used for the DOS, IR and QHA approximation calculations using VASP ( https://www.vasp.at ). Note that the for the DOS and QHA this INCAR was used for each generated displacement STRUCTURE_FILES * directory contains all POSCAR converged structure files under the name of the appropriate MOF