An extended AVBMC code to calculate free-energy of water using an all-atom Vashishta potential.
This work is a part of the paper An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water Potential.
Initial code is based on the work of Loeffler et al.. We added the Vashishta potential, modified the acceptance rule, and added the ability to update the topology of the system if translation is accepted.
To compile the code,
mkdir objects
make
You need a script file. Samples of how this scriptfiles looks like is given in the example folder.
You can find the code map at the following Coggle link: Code Map