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Computational chemistry/9/en
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ABINIT
ADF
AMBER
CP2K
CPMD
Dalton
deMon
DL_POLY
GAMESS-US
Gaussian
GROMACS
HOOMD-blue
LAMMPS
NAMD
NBO
is included in several of our
Gaussian
modules.
NWChem
OpenKIM
OpenMM
ORCA
PLUMED
PSI4
Quantum ESPRESSO
Rosetta
SIESTA
VASP
XTB (Extended Tight Binding)