Microsoft Excel’s new import functions make handling numbers easier

Excel now supports IMPORTTEXT and IMPORTCSV functions that load external text and CSV files as dynamic arrays, making it ...
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Tools to add restraints to FEP+ runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations.

This repo contains code to analyze plain MD simulation and set up restraints based on their analysis. If you already know the reference structure and parameters of the restraints (for example, if you ...