GROMACS
Molecular dynamics simulation
LAMMPS
Molecular dynamics for materials science
OpenMM / OpenFF
MD simulations with modern force fields
Packmol
Initial configurations for MD simulations
fftool
Force field tool for building simulation boxes
Moltemplate
Molecular modeling tool for building complex systems
SSTMap
Grid-based solvation thermodynamic mapping
torch-sim
GPU-accelerated atomistic simulations with ML potentials
Rowan
Molecular dynamics with ML potentials (MACE, etc.)
