Overview

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PMFLib is a toolkit, which implements several methods for free energy calculations employing biased molecular dynamics simulations. While PMFLib provides its own molecular dynamics engine, its usage is rather oriented on coupling with other well-established and optimized molecular dynamics simulations programs.

Method Overview

Method	Abbreviation	∆G	∆H	-T∆S	Multiple-Walkers Approach	Comment
Adaptive Biasing Force Method	ABF	Y	Y	Y	Y
Adaptive Biasing Potential Method	ABP	Y	N	N	Y
Constrained Dynamics	CST	Y	Y	Y	N
Metadynamics	MTD	Y	N	N	Y
Umbrella Sampling - Adaptive Biasing Force Method	US-ABF	Y	Y	Y	N