Supplementary files for "ff14ipq: A self-consistent force field for
condensed-phase simulations of proteins."

FittingOutputs.zip
Archive (zip-compressed) containing outputs of the mdgx program for fitting
charges (fitQ13.out, fitQnt13.out, fitQct13.out) and torsion parameters
(fitTorsionsI.out, fitTorsionsII.out, fitTorsionsIII.out).  Values of all
parameters discussed in this work can be found in these files, readable by any
ascii text editor.  More significant digits, the exact parameter values, can be
found in the Amber force field files distributed with the Amber14 software
release and later versions.  fitQ--.out files contain main-chain, N-terminal
residue (nt) and C-terminal residue (ct) charge fitting outputs.  Editions I,
II, and III of the torsion output files contain the first, second, and third
generations of the fit.  The fitAla5COOH.out file pertains to fitting charges
for the protonated C-terminal alanine residue for Ala(5) simulations.

FF14Data.zip
Archive (zip-compressed) containing all conformations used in torsion
parameter fitting.  The file Energies.txt within the archive provides a paths
to the topology and coordinate files followed by the MP2/cc-pVTZ energy of
each fitting point, one set per line.