NAME

dG2dH, dG2dS — compute enthalpy and entropy based on free energy

SYNOPSIS

dG2dH [OPTION]... FILE.br dG2dS [OPTION]... FILE

DESCRIPTION

dG2dH computes (actually estimates) the enthalpy corresponding to a given free energy. The free energy is read from FILE, and the enthalpy is computed as G - T * dG / dT - that is, the free energy minus the temperature (in kelvins) times the derivative of free energy with respect to temeprature. The computed enthalpy at each temperature is written to prefix.H and the change in enthalpy, i.e. the difference between the first and last values, is written to prefix.dH. prefix is FILE with a trailing .dG removed, if applicable.

dG2dS fuctions the same way but computes entropy instead of enthalpy. The entropy is -dG / dT - that is, the negation of the derivative of the free energy with respect to temperature. dG2dS writes prefix.S and prefix.dS instead of prefix.H and prefix.dH.

Typically, the .dG file used as input should come from ensemble-dg or ensemble-dg-same.

OPTIONS

-p, --points=NUMBER: use NUMBER points on either side of each point when performing numerical differentiation. Default is 1.

REFERENCES

Markham, N. R. and Zuker, M. (2008) UNAFold: software for nucleic acid folding and hybridization. In Keith, J. M., editor, Bioinformatics, Volume II. Structure, Functions and Applications, number 453 in Methods in Molecular Biology, chapter 1, pages 3-31. Humana Press, Totowa, NJ. ISBN 978-1-60327-428-9.

Other references which may be useful may be found at http://www.unafold.org/Dinamelt/dinamelt-references.php

AUTHORS

Nick Markham <markham@alum.rpi.edu> and Michael Zuker <zukerm@alum.mit.edu>

COPYRIGHT

AVAILABILITY

Both commercial and non-commercial use of UNAFold require a license from RPI; see https://ipo.rpi.edu/invention/unafold-version-40.