This PR adds a wrapper to simplify running self adjusted mixture sampling (SAMS) simulations with saltswap, along with an example script. This type of simulations are important for calibrating the chemical potential and for predicting the sensitivity of protein-ligand binding free energies on the salt concentration.
The Record class that keeps track of simulation data has also been updated to make it easier to save the SAMS weights.
Previous SAMS simulations of saltswap were dependent on the Bayesian free energy repo for the SAMS implementation. That repo is not expected to be maintenaned in the near future, so the primary SAMS bookkeeping class was brought into this repo.
This PR adds a wrapper to simplify running self adjusted mixture sampling (SAMS) simulations with
saltswap, along with an example script. This type of simulations are important for calibrating the chemical potential and for predicting the sensitivity of protein-ligand binding free energies on the salt concentration.The Record class that keeps track of simulation data has also been updated to make it easier to save the SAMS weights.
Previous SAMS simulations of saltswap were dependent on the Bayesian free energy repo for the SAMS implementation. That repo is not expected to be maintenaned in the near future, so the primary SAMS bookkeeping class was brought into this repo.
Why
saltswapsimulations.Bayesian Free Energiesrepo.