New and improved features#
Density-guided simulations#
Users can now apply additional forces from three dimensional reference densities. These forces can be used to “fit” atoms into the densities by increasing the similarity of a simulated density to the reference density.
Multiple protocols are available for how to calculate simulated densities as well as how the similarity between a reference and a simulated density is evaluated.
Virtual site on the line through two atoms at fixed distance#
This is use useful for e.g. halogens in the CHARMM force field.
gmxapi Python support#
Data flow driven simulation and analysis from Python is now available in a default GROMACS installation when users install the gmxapi Python package. See gmxapi Python package.
New modular simulator#
A new approach for how to combine individual calculation steps during a single simulation step is introduced, with focus on extensibility and modularization. This simulator is the default now for simulations using velocity-verlet in NVE, NVT (v-rescale thermostat only), NPT (v-rescale thermostat and Parrinello-Rahman barostat only), or NPH (Parrinello-Rahman barostat only), with or without free energy perturbation.