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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP050. BOLTZMAN: Boltzmann Distribution
Program
by Matthew J. Gilbert, Douglas A. Smith and
Pannee Mukdeeprom, Department of Chemistry,
University of Toledo, Toledo, Ohio 43606
This progam is designed to calculate ratios
of components and +(+G) values in a system
using the Boltzmann energy equation. It will
handle up to 500 data points and has options
for input and output files.
The equation used is:
+(+G) = LOG(+e) * r * temp
where:
temp= degrees Kelvin
e = energy of component
r = .001987
The program will acccept input data from both
the terminal and a data file (see: How To
Make a Data File). Output can be displayed
at the terminal, written to an output file,
or both. Input and output can be in KC/mole
or KJ/mole, where applicable.
The program also has a regression analysis
subroutine for running "what if" simulations.
An "expert" mode is provided for ease of use,
once basic use of the program is understood.
FORTRAN 77 (Microsoft 4.01)
Lines of Code: 568
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