Last Updated: 24/08/2021

MD design in nanoparticles, free energy analysis of trajectories and other MPI/OpenMP files

CI link: https://travis-ci.com/MDSYN2019/PhD_work

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PhD Molecular Dynamics analysis code

This repository contains some of the code I used during period of my PhD, including free energy calculation codes, such as the Jarzynski Equality.

Work in this repository references the following works and books:

[1]. "Nonequilibrium equality for free energy differences", Phys Rev Lett, 78, 2690

[2]. "Free energy reconstruction from nonequilibrium single-molecule pulling experiments", PNAS, 3658 - 3661, 98, 7, 2001

[3]. "Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality", Journal of Chemical Physics, 119, 6, 2003

[4]. "Bias and error in estimates of equilibrium free-energy differences from nonequilibrium measurements", PNAS, 12564 - 12569, 100, 22, 2003

-lQatPlotWidgets -lQt5PrintSupport -lQt5Svg -lQatPlotting -lQt5Widgets -lQatDataAnalysis -lQatGenericFunctions