dG2Cp

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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.

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