This repository contains Jupyter Notebooks for running Faunus, a framework for Metropolis Monte Carlo simulations.
- pH titration of a protein - explicit, grand canonical salt (incl. all-atom to amino acid coarse graining)
- A salt solution in contact with a surface with titrating surface sites
- Melted salt with off-center charges (incl. parallel tempering of the dielectric constant)
- PMF of rigid fibril in contact with a charged surface
(incl.
sbatchsubmit script, Debye-Hückel electrostatics) - Free energy between two rigid bodies in explicit salt and constant pH
- Uniformly distribute charges on a sphere using hyperspherical geometry