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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 |