Looking for some free energy? Call JEFREE (…)

Area of Science:

• Computational chemistry
• Statistical mechanics
• Software development

Background:

• Calculating free energy profiles is crucial for understanding molecular processes.
• Nonequilibrium methods, like Jarzynski's equality, offer a pathway to overcome limitations of equilibrium simulations.
• Sampling initial equilibrium states in systems with high degrees of freedom and complex energy landscapes remains a significant challenge.

Purpose of the Study:

• To present the Jarzynski's Equality FREe Energy (JEFREE) library, a C++ tool for calculating free energy profiles.
• To provide an efficient and user-friendly library for nonequilibrium steered transformations.
• To address the challenge of sampling initial equilibrium states in complex molecular systems.

Main Methods:

• Development of an object-oriented C++ library (JEFREE) for free energy calculations.
• Implementation of Jarzynski's equality for nonequilibrium steered transformations.
• Introduction of an energy landscape morphing technique to improve initial state sampling.
• Creation of C and FORTRAN wrappers for broad code integration.

Main Results:

• JEFREE enables efficient calculation of free energy profiles along generalized coordinates.
• The energy landscape morphing approach effectively overcomes sampling issues in high-dimensional systems with multiple local minima.
• The library is easily customizable and integrable into existing computational codes.
• Demonstrated successful application in calculating the free energy profile for torsion angles in alkyl chains.

Conclusions:

• The JEFREE library provides an efficient and accessible tool for free energy calculations using Jarzynski's equality.
• The novel energy landscape morphing strategy enhances the reliability and efficiency of simulations for complex systems.
• JEFREE facilitates the study of molecular transformations by simplifying the calculation of free energy profiles.