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  The LBSR new AMBER GPU-accelerated free energy and code performance developments are now available in the latest AMBER 18 release with fully updated patches.  Please go to for installation instructions, and make sure to have the latest patch updates using '$AMBERHOME/update_amber --update'. View

The vFEP software package is used to process data from MD simulations in order to determine free energy profiles using the variational free energy profile (vFEP) method.  The vFEP method is a maximum likelihood approach applied to the global free energy profile based on the entire set of simulation data (e.g., from multiple biased simulations) that spans the free energy surface. The method has been extended to two dimensions and tested with molecular simulation applications. Test cases demonstrate that 2D-vFEP outperforms other methods in terms of the amount and sparsity of the data needed to construct stable, converged, analytic free energy profiles.  Reference(s): DOI: 10.1021/ct300703z, DOI: 10.1021/ct400691f


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