thermo.py File Reference

Go to the source code of this file.

Classes
class	src.thermo.Thermo
	A target for fitting general experimental data sets. More...
class	src.thermo.Point

Namespaces
	src.thermo

Functions
def	src.thermo.energy_derivatives (engine, FF, mvals, h, pgrad, dipole=False)
	Compute the first and second derivatives of a set of snapshot energies with respect to the force field parameters. More...

Variables
	src.thermo.logger = getLogger(__name__)