Work-distribution_peak_finder

2015-01-01T00:00:00Z (GMT) by Mostafa Nategholeslam

Software for finding the peak-location of the distributions of non-equilibrium external work performed in steered molecular dynamics simulations. The peak-values are used by the software to calculate the potential of mean force of the system under study. This software uses the GNU Scientific Library functions to perform linear fitting. The order of the fit (>=2) is determined by the user at run-time. Higher order fits generally take more computational time, but for a well-established distribution, a 2nd order fit usually suffices. The distributions themselves can be established using the Bidirectional_work-distribution_builder software, available at: https://github.com/1particle/Bidirectional_work-distribution_builder.

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GPL 3.0+