New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves
H. Mert Polat, Hirad S. Salehi, Remco Hens, Dominika O. Wasik, Ahmadreza Rahbari, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Sofı́a Calero, David Dubbeldam, Othonas A. Moultos, Thijs J. H. Vlugt
Abstract
for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent).