Why Alchemistry.org?
Free energy calculations have historically been "experts-only" territory because they are difficult to set up, difficult to do well, and sometimes even difficult to analyze. Recent literature seems to suggest that these calculations (when done well) are reaching the point where the results can be high quality, and that a main barrier to their more widespread use is the difficulty of setting them up and the amount of expertise required. Our goal in setting up alchemistry.org is to provide an accessible point of entry to free energy calculations. Ultimately, we want these pages to provide both a concise introduction to the necessary background knowledge for getting these calculations to work, and a set of tutorials to help even beginners set them up.
Why a wiki? Initially, we had thought of writing a review paper to cover this topic, and thought of writing it in an online form initially to allow people to provide input as we wrote. Time constraints made progress slow, and we finally decided that it would be more effective to open this up as a wiki to allow the community to work together. In this way, the content here can hopefully be continually updated by the people who are writing the key literature in the field, which will:
- Help the field reach a consensus on best practices
- Make sure alchemistry.org always provides a place to turn for a summary of the latest information
- Facilitate interaction and communication between research groups