WHAM and Umbrella integration


These are methods to calculate free energies from constrained simulations (umbrella sampling)
Both programs require harmonic restrains and work against simple text files.
Umbrella integration is more general and the preferable approach.

WHAM

WHAM is installed in: /home/bio/Wham/
There is a good documentation in the doc directory.
You can just run the command wham to find out the possible flags.

Home page: http://dasher.wustl.edu/alan/wham/index.html

Umbrella integration

Umbrella integration is installed in /home/bio/Umbrellaintegration
You may run the command ui to get an simple and good documentation.
The source code of both programs are also there.

Home page:http://www.cse.scitech.ac.uk/ccg/j.kaestner/umbrella_integration.htm

Author:  Johannes Kaestner j.kaestner.at .dl.ac.uk