Scripts and configuration of simulations made for the manuscript

The manuscript will be published in Computer Physics Communications (2024), authored by Dr. Bogdan Tanygin and Dr. Simone Melchionna

BROOKS-BRUENGER-KARPLUS Integrator

Rotational and translational integrator based on https://doi.org/10.1016/0009-2614(84)80098-6

gjf-rc2

GJF integrator implementation fix

Long time-step Inertial Dynamics and Inertial Brownian Dynamics

https://doi.org/10.1063/1.481331

Ermak-McCammon Brownian Dynamics feature

https://doi.org/10.1063/1.436761

van Gunsteren-Berendsen thermostat (tran)

vgb82-rc1

vGB82 integrator, LI safe naming

Langevin-Impulse integrator (translational)

li-rc1

Small time-step viscous acceleration

Gronbech-Jensen Farago integrator (translational)

gjf-rc1

GronbechJensen-Farago integrator

BAOAB integrator (translational)

baoab-rc1

BAOAB integrator

Ermak-Buckholz BD/MC Integrator: Velocity-Position option has been added

Now, as described in Ermak1980, both Position-Velocity and Velocity-Position options are present for both translational and rotational motion.