Universal Molecular Modeling Software List


Note: This list is provided for convenience only. The CMM does not endorse the use of any of the software listed below.


Legends

BP Biopolymers MD Molecular Dynamics X Crystallography
G Molecular Graphics DB Database MM Molecular Mechanics
DD Drug Design MP Multipurpose QM Quantum Mechanics
MC Monte Carlo U Utility MB Model Building
P Available for Personal Computers BI Bioinformatics xxx xxx xxx

link to main Web site link to documentation link to a ftp site link to other site


Software List

AbM
BP
 
ADF
QM
 
Agile Molecule
G, MB
 
AMBER
MM, MD
 
AMPAC
QM
 
AMSOL
QM
 
APEX-3D
DD
 
AutoDock
DD
 
Babel
U
 
CAChe
MP, P
 
Cambridge Structural Database (CSD)
DB
 
CAVEAT
DD
 
CHARMm
MM, MD
 
CHARMM
MM, MD
 
Chem-X
MP, DD, P
xxx
 
ChemDBS-3D
DD, DB
xxx
 
CHIME
G, P
 
ClogP
DD, P
 
CMR
DD
 
CLIP
DD
 
Composer
BP, MB
 
CONCORD
MB
xxx
 
CS ChemOffice Pro
MP, P
 
DGEOM 95
MB
 
DGII
MB
xxx
 
DISCO
DD
 
Discover
MM, MD
 
DMol
QM
 
DOCK
DD
 
DSSP
BP, DB
 
EGO
MD
 
GALAXY
 
 
GAMESS
QM
 
GASP
DD
 
Gaussian
QM
   
GEMM
G, BP
xxx
 
GERM
DD
xxx
 
GLARE
DD, P, U
xxx
 
gOpenMol
G
 
GRAMM
BP, P
 
GRASP
G
 
GROMACS
MD
 
GROMOS
MD
 
HASL
DD
 
hBar Lab
QM
 
HBPLUS
BP
 
HINT
DD
 
HONDO
QM
xxx
 
HyperChem
MP, P
 
ICM
BP, MM, MC
 
Iditis
BP, DB
 
Insight II
MP
 
ISIS
DB, P
 
Jaguar
QM
 
Leapfrog
DD
 
LIGPLOT
DD, BP
 
Look/GeneMine
BP, MB
 
Loopy
MB, BI
 
Ludi
DD
 
MacMolecule/PCMolecule
G, P
 
MacroModel
MP
 
MAGE
G, P
 
Match
xxx
 
MC-SYM
BP
 
MidasPlus
G, BP
 
MM3
xxx
 
MODELLER
BP
 
Moil
MD
 
Moil-View
G
 
Molconn-z
DD
 
MOLEKEL
G
 
MOLGEN+
P
 
MolScript
G
 
MoluCAD
 
 
MolView
G, P
 
MOPAC 93
QM, P
 
NAB
BP
 
NAMD
MD
 
NAMOT
BP
 
NanoVision
G, BP, P
 
NAOMI
BP
 
NEST
MB, BI
 
NT-NMRPipe
BP
 
"O"
X, G
 
PDBTool
BP
 
PKalc
DD, P
 
PovChem
G
 
PQS: Parallel Quantum Solutions
QM,MM
 
Profix
BI
 
PrologD
DD, P
 
PrologP
DD, P
 
PROSA II
BP
 
Protein Data Bank (PDB)
DB, BP
 
QUANTA
MP
 
QUEST
DB
 
RasMol
G, P
 
Raster3D
G
 
Ribbons
G, BP
 
SCAP
MB, BI
 
SCARECROW
G
 
SCULPT
BP
 
Setor
G
xxx
 
Spartan
QM
 
STRUCTURELAB
BP
 
SYBYL
MP
 
UHBD
MM
 
UniChem
QM
 
3DB Unity
DB, DD
 
Vega
G,P,U
 
Visual Molecular Dynamics (VMD) - 32 and 64 bit versions available
G, MD
 
WebLab
G, P
 
What If
BP
 
XMol
G
 
X-PLOR
X
 
XtalView
X
 
ZINDO
QM
xxx