free_energy_methods Module Reference

Methods to perform free energy and free energy derivatives calculations. More...

Functions/Subroutines
subroutine, public	free_energy_evaluate (md_env, converged, fe_section)
	Main driver for free energy calculations In this routine we handle specifically biased MD. More...

Detailed Description

Methods to perform free energy and free energy derivatives calculations.

Author

Teodoro Laino (01.2007) [tlaino]

Function/Subroutine Documentation

free_energy_evaluate()

subroutine, public free_energy_methods::free_energy_evaluate	(	type(md_environment_type), pointer	md_env,
		logical, intent(out)	converged,
		type(section_vals_type), pointer	fe_section
	)

Main driver for free energy calculations In this routine we handle specifically biased MD.

Parameters

md_env	...
converged	...
fe_section	...

History

Teodoro Laino (01.2007) [tlaino]

Definition at line 67 of file free_energy_methods.F.

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