NAME
dG2Cp — compute heat capacity based on free energy
SYNOPSIS
dG2Cp [OPTION]... FILE
DESCRIPTION
dG2Cp computes (actually estimates) the heat capacity corresponding to a given free energy. The free energy is read from the FILE, and the heat capacity is computed as -T * d^2G / dT^2 - that is, the negation of the temperature (in Kelvins) times the second derivative of free energy with respect to temeprature. The computed heat capacity at each temperature is written to prefix.Cp and the observed maximum value is written to prefix.TmCp. prefix is FILE with a trailing .dG removed, if applicable.
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
SEE ALSO
ensemble-dg(1), ensemble-dg-same(1)
AUTHORS
Nick Markham <markham@alum.rpi.edu> and Michael Zuker <zukerm@alum.mit.edu>
COPYRIGHT
Copyright (c) 2006-2021, Rensselaer Polytechnic Institute.
AVAILABILITY
Both commercial and non-commercial use of UNAFold require a license from RPI; see https://ipo.rpi.edu/invention/unafold-version-40.