dG2dH / dG2dS

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Name

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

Synopsis

dG2dH [OPTION]... FILE
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.

See Also

ensemble-dg(1), ensemble-dg-same(1)


Table of Contents