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CP2K 

List of computer-assisted organic synthesis software 
Amsterdam Density Functional 
Atomistix ToolKit 
Atomistix Virtual NanoLab 
Car–Parrinello molecular dynamics 
CASTEP 
CONQUEST 
DMol3 
DP code 
FHI-aims 
FLEUR 
PARSEC 
Quantum ESPRESSO 
SIESTA (computer program) 
Vienna Ab initio Simulation Package 
WIEN2k 
Scigress 
List of protein-ligand docking software
ABINIT
BigDFT
ONETEP
Avizo (software)
MBN Explorer
Abalone (molecular mechanics)
Ascalaph Designer
Avogadro (software)
BALL
Chemical WorkBench
Extensible Computational Chemistry Environment
EzMol
Glide (docking)
Khimera
Molden
Molecular design software
Comparison of software for molecular mechanics modeling
Molecular Operating Environment
Comparison of nucleic acid simulation software
Spartan (chemistry software)
Biskit
CASINO
EXC code
FDMNES
NanoLanguage
Qbox
Spinach (software)
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