This directory contains the data and parameter files needed to
reproduce the results for the triclinic structure of lysozyme reported
in D. Bashford & M. Karplus (1990) Biochemistry vol. 29, pp. 10219-25.
In my computing environment, there are 0.1 to 0.2 pK unit differences
between the results calculated using this version of MEAD and those in
the paper.  This is because the results in the paper were obtained
with a completely different program (in Fortran) and were run on a
Cray-2.  On equivalent machines, MEAD is roughly ten times faster that
the old program, making it possible to do useful work on the
SparcStation.

To do the electrostatic calculations run the command,

   ../multiflex -blab1 -epsin 4.0 -epsave_oldway -ionicstr 0.1 tric > big.output.file

This will take about 7 hours on a SparcStation 2 or an hour or so
an HP 9000/735.  The intrisic pK's will be in tric.pkint and site-site
interactions (the W matrix) will be in tric.g.  Details on self
energy, background contribution and so on can be found in the big
output file.  Leaving out the "-epsave_oldway" flag will increase
the accuracy of the Poisson-Boltzmann solver and give results that
differ from the paper by a few tenths of a pK unit.

To do the titration curves, run

   redti tric

This takes only a few seconds.  The pKhalfs will be in tric.pkout
