Scripts


progress of ADF optimizations
eda
Energy Decomposition Analysis summary
summary post-SCF energies
summary of NMR shieldings
progress of QUILD optimizations
info about box sizes for a given solvent

Software


drf90
drf90: MD simulations using polarizable force field
drf90 is a program for handling the classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach, a QM/MM methodology to include solvent effects on chemical reactions, or solute properties

msc
msc: My Smart Converter
msc is a chemical coordinates conversion tool (adfout, quild, angs, bohrs, pdb, xyz)

pdb2adf
pdb2adf: transform PDB file to ADF inputfile
pdb2adf is a tool to transform a (biochemical) PDB file into an ADF input file for doing NewQMMM (or QMMM)

polar
polar: polarizabilities from empirical models (Thole, Jensen)
polar is a program that can predict polarizabilities from coordinates, or fit atomic polarizabilities to molecular ones

quild
quild: multi-level, QM/QM, QM/MM, adapted delocalized coords
quild is a multi-level scheme that optimizes efficiently minima and transition states, can do spin decontamination (for energy, geometries and frequencies!!), do optimizations of spin-flip (anti-ferromagnetically coupled!) transition-metals for broken-spin solutions, etc.

rgc
rgc: randomly generating solvent configurations
rgc is a utility to randomly put solvents surrounding a solute (focused on drf90)