The finite difference calculations are surprisingly fast, and can be made faster. Software development Algorithms need to be integrated with user-friendly software in order to fulfill their potential. We are developing user-interfaces for code to help scientists interpret and set up calculations. Development of these applications is facilitated by use of the python scripting language. The mining minima algorithm has given good results in calculations of pKas, binding affinities, adsorption affinities, and conformational preferences.
More details are available at the project web-site .