HDAT is a set of web-based high-throughput screening (HTS) data analysis
tools.
List of tools available for molecular modeling.
|
No. |
Name |
Operating System |
License |
|
1 |
Amber |
Unix-like systems |
Academic/Non-profit/Government: $400 |
|
2 |
NAMD |
Windows/GNU Linux/Mac OS X/Solaris |
Free
for academics |
|
3 |
Gromacs |
Solaris, Linux, OS X, Windows by Cygwin, any other Unix variety |
GNU
Lesser General Public License for version |
|
4 |
CHARMM |
Unix-like |
Academic research groups for a $600 licensing fee |
|
5 |
Desmond |
Linux/Windows |
Academic and Commercial |
|
6 |
LAMMPS |
Windows/GNU Linux/Mac OS X |
GNU
General Public License |
|
7 |
TINKER |
Windows/GNU Linux/Mac OS X |
Available free of charge |
|
8 |
MDynaMix |
- |
GNU
Lesser General Public License |
|
9 |
CP2K |
GNU
Linux |
GNU
Lesser General Public License |
|
10 |
ABINIT |
Windows/GNU Linux/Mac OS X |
GNU
General Public License |
|
11 |
ACES |
GNU
Linux/SGI |
GNU
General Public License |
|
12 |
BigDFT |
Cross-platform |
GNU
General Public License |
|
13 |
CASINO |
Linux
related operating system/Windows by Cygwin |
Charge-free license agreements for academics |
|
14 |
CASTEP |
- |
Commercial software |
|
15 |
COLUMBUS |
GNU
Linux |
Obtained free of charge |
|
16 |
CFOUR |
GNU
Linux |
Charge-free license agreements for academics |
|
17 |
CONQUEST |
GNU
Linux |
GNU
General Public License |
|
18 |
CPMD |
GNU
Linux |
CPMD
License (free for non-profit) |
|
19 |
CRYSTAL |
Windows/GNU Linux/Mac OS X |
Commercial software |
|
20 |
DACAPO |
GNU
Linux |
CAMP
Open Software project |
|
21 |
DALTON |
GNU
Linux |
Charge-free license agreements for academics |
|
22 |
DFTB+ |
GNU
Linux |
Free
for academic, educational, and non-profit research |
|
23 |
DIRAC |
Windows/GNU Linux/Mac OS X |
Charge-free license agreements |
|
24 |
Elk |
GNU
Linux |
GNU
General Public License |
|
25 |
ErgoSCF |
GNU
Linux |
GNU
General Public License |
|
26 |
ERKALE |
Windows/GNU Linux |
GNU
General Public License |
|
27 |
FLEUR |
GNU
Linux |
Academic |
|
28 |
FreeON |
GNU
Linux |
GNU
General Public License |
|
29 |
GAMESS |
Windows/GNU Linux/Mac OS X |
Charge
free license agreements |
|
30 |
GPAW |
GNU
Linux/Mac OS X |
- |
|
31 |
Gaussian |
Windows/GNU Linux/Mac OS X |
Commercial software |
|
32 |
JDFTx |
GNU
Linux |
GNU
General Public License |
|
33 |
MADNESS |
Windows/GNU Linux/Mac OS X |
GNU
General Public License |
|
34 |
MOPAC |
Windows/GNU Linux/Mac OS X |
Free
and Commercial |
|
35 |
MPQ |
GNU
Linux |
GNU
Lesser General Public License |
|
36 |
NWChem |
Linux,
FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS
X |
Educational Community License |
|
37 |
Octopus |
GNU
Linux |
GNU
General Public License |
|
38 |
ONETEP |
GNU
Linux |
Commercial software |
|
39 |
OpenAtom |
GNU
Linux/Mac OS X |
Free
for academic |
|
40 |
OpenMX |
GNU
Linux |
GNU
General Public License |
|
41 |
ORCA |
GNU
Linux |
Free
for academic |
|
42 |
PSI |
GNU
Linux/Windows, Mac OS X |
GNU
General Public License |
|
43 |
PyQuante |
- |
BSD
licenses (free for academic) |
|
44 |
Quantum
ESPRESSO |
GNU
Linux |
Open
source distribution |
|
45 |
VASP |
GNU
Linux |
Commercial software |
|
46 |
Yambo
Code |
GNU
Linux |
GNU
General Public License |