Temperature Cool Walking

Temperature Cool Walking

Temperature Cool Walking (TCW) is an enhanced sampling method for biomolecular simulations. The code here is a top-level python script that can run TCW simulations using the OpenMM software package.

The cool walking method is described in two papers:

1. S. Brown & T. Head-Gordon (2003). Cool-walking: a new markov chain monte carlo sampling method. J. Comp. Chem. PAK Symposium 24, 68-76
2. J. Lincoff, S. Sasmal, and T. Head-Gordon (2016). Comparing generalized ensemble methods for sampling of systems with many degrees of freedom. J. Chem. Phys. 145(17), 174107

The repository can be found on github.