All systems were minimised for 1000 steps using the Steepest Descent algorithm. The production phase of the crystal simulations started immediately after the minimisation and it lasted 200 ns. In contrast, the systems with solvated cyanine dyes in water were equilibrated first in NVT and then in NPT conditions, each for 10 ps with a 1 fs time step. Their production phase was performed in the NPT ensemble and its duration was 100 ns. The time step for integration was set to 2 fs for the production phase of all atomistic simulations.