bestlab/diffit
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Installation notes: * Requires GNU Scientific Library for RNG. brumbrella.cc : 1D BD simulation code, on bistable potential, : with optional umbrella potential diff_model.cc : utilities for fitting 1D diffusive models diff_model.h : utilities for fitting 1D diffusive models diffit.cc : master code for 1D diffusive fits thist.cc : code for constructing transition matrices "oven-ready" : for input to diffit example_fit.csh : a helpful example of fitting data from long simulations at equilibrium, no bias/umbrella - generates brownian dynamics data - bins it into transition matrix - fits diffusion model test_umbrella.csh : a less helpful example but which nonetheless illustrates more of the code's functionality Claude produces this summary which is pretty on the mark(!): This project is a toolkit for fitting 1D diffusion models to molecular simulation trajectories. Specifically: - diffit — the main program. It performs a maximum-likelihood fit of a position-dependent diffusion coefficient D(x) and free energy profile F(x) to data from molecular dynamics or Brownian dynamics simulations. It uses Monte Carlo optimization (with GSL) to find the best-fit parameters. - thist — preprocesses simulation trajectories into transition matrices (count matrices of how often the system moves between bins), which are the input format for diffit. - brumbrella — a 1D Brownian dynamics (BD) simulation engine that can run on a bistable potential, optionally with an umbrella (biasing) potential for enhanced sampling. - 1d_diff — appears to be a related 1D diffusion utility. - propagators — computes propagators (transition probability matrices) from the fitted model. - credibility.py / diffit_cred.py — Python scripts, likely for assessing fit quality or credibility intervals. In short: you run a simulation (or use existing trajectory data), bin it into a transition matrix with thist, then use diffit to extract a spatially-varying diffusion coefficient and free energy profile — the classic Hummer/Szabo-style Bayesian/maximum-likelihood approach for inferring kinetics from equilibrium or biased simulations along a 1D reaction coordinate.