PROFASI  Version 1.5
Wang-Landau method with WLRun

The program WLRun performs Wang-Landau iterations. The basic algorithm is as described in "Fugao Wang and D.P. Landau, Physical Review Letters, 86 (10) 2050", with the following modifications:

As of now, the Wang Landau algorithm is less well tested in ProFASi than the other simulation algorithms. Please carefully check the code and test it thoroughly before using it for anything serious. Of course, if you find a bug or improve its performance, we would like to know.

Options

This implementation uses the program BasicMCRun as a base class. Most options available for BasicMCRun can be used for WLRun. In particular setting up the protein population, updates etc. proceeds exactly as in BasicMCRun. In addition to those options, this program accepts

Example

$ WLRun --energy_range 20 70 --n_bins 50 -htmc --n_stages 10 \
  --add_chain 1 "*GEWTYDDATKTFTVTE*" -ncyc 1000000 -lcyc -1 -time 9:00:00

This is how the above configures a Wang-Landau run:


PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2