| |
|
| Name |
Lang- |
Parallel- |
Dec- |
Vect- |
----Platform---- |
---Pot--- |
LR |
Int |
Bdy |
Ens |
Goals- |
Src- |
Lic- |
Links- |
|
Amber
|
. |
. |
AD |
|
|
|
|
|
|
|
Bio |
|
|
|
| AL_CMD |
F77 |
MPI |
SD |
n |
Par, SP, nC, SGI |
LJ, EAM, Ter |
|
|
|
|
|
Free |
Free |
b |
| CHARMM |
F77 |
MPI |
AD/ FD |
n |
HPUX, Sun, SGI |
? |
? |
? |
C/ F,P,S |
NVE, NVT, NPT |
Bio |
C |
C |
|
| DEMMMPSI |
C++ |
MPI |
SD? |
n |
T3x, Sun, SGI |
LJ, SW, Ter, VT |
E, P3M |
VV, MTS |
? |
NVE, NVT, NPT |
Bio |
Free |
Free |
|
| ddgmq |
|
|
SD |
|
|
|
|
|
|
|
|
|
|
|
| CU
DigMat |
C++ |
|
|
|
|
|
|
|
FEA |
|
Multi- Scale |
|
|
|
| DL_POLY |
F77 |
MPI |
AD |
n |
T3x, SP, iPSC, Sun, SGI |
SC |
PME |
VLF |
Tons!
C, OR, OH, DD, HXP / P |
NVE, NVT, NPT, NσT |
Bio |
Free (Reg) |
Free (Reg) |
b |
| DMMD |
. |
. |
|
|
|
|
|
|
|
|
|
|
|
|
| DYNAMO |
F |
. |
|
|
|
|
|
|
|
|
|
|
|
|
| EGO |
C |
PVM/ MPI/ PARIX |
AD/ SD |
n |
T3x, SP, PX, CC, Unix, Win |
? |
MM |
V, MTS |
C,S/ S |
? |
Bio |
Free |
Free |
|
| GROMACS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Eul Grom. |
|
|
SD |
|
|
|
|
|
|
|
|
|
|
p |
| GROMOS |
F77 |
MPI |
AD |
|
|
|
|
|
C, OH/ P |
|
|
|
|
b-p |
| GULP |
F77/ 90 |
|
|
|
T3x, IRIX, OSF, AIX, Sun, Lin, HPUX |
LJ,Mor, SW, SC, EAM, ... |
|
|
|
|
|
|
Mixed |
p |
| IMD |
C |
MPI, PACX |
|
|
Dec, SGI, Lin, T3x |
Pair, 3Bdy, EAM |
|
|
/F,P,M |
NVE, NVT, NPT, NσT |
|
|
|
|
| LAMMPS |
F77 |
y |
FD |
|
|
|
|
|
|
|
|
|
|
|
| Marvin's |
? |
y |
|
? |
Cray, OSF, AIX, IRIX, Lin, Mac |
|
|
|
|
|
|
No |
Free (Reg) |
p |
| MDynaMix |
. |
y |
|
|
|
|
|
|
|
|
|
|
|
|
| MOLDY |
C |
MPI, BSP, TCG |
? |
yes |
Cray, Convex, SP, Unix, VMS, Win |
LJ - No 3bdy |
E |
|
|
NVE, NVT, NPT, NPH |
|
|
|
b |
| MOSCITO |
. |
. |
|
|
|
|
|
|
|
|
|
|
|
|
| NAMD |
C++ |
PVM |
SD |
n |
Lin, Win, SP, T3x, Orig, Alph |
LJ |
DPM, PME |
VV, MTS |
S,Cy,C/ F,P |
NVE, NVT, NPT |
Bio |
Free
(Reg) |
Free (Reg) |
b-r-p |
| ND ProtoMol |
C++ |
MPI |
MS |
n |
Sun, Irix, Linux |
LJ |
E |
VLF, RESP |
C/ F,P |
NVT |
Bio |
Free (Reg) |
Free |
r |
| Nielsen's |
F |
y |
|
|
|
|
|
|
|
|
|
|
|
|
| ORAC |
F77 |
MPI |
|
|
T3E, Win |
|
|
RESP |
|
NVE, NVT, NPT, NPH |
Bio |
Free |
Free |
p |
| ParaDyn |
F |
y |
|
|
|
|
|
|
|
|
|
|
|
|
| PMD |
. |
. |
|
|
|
|
|
|
|
|
|
|
|
|
| POOMA |
C++ |
SMARTS |
SD |
|
SGI, Lin, Win, Mac |
|
|
|
FEA |
|
Multi- Scale |
Free |
Free |
p |
|
Sigma
|
C/F77 |
MPI |
SD |
n |
SGI |
? |
? |
? |
C/P |
? |
Bio |
Free |
Free |
|
|
SPaSM
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
XPLOR
|
F77 |
n |
- |
n |
SGI |
? |
? |
? |
? |
? |
Bio |
Mixed |
Mixed |
|
| MMMMM |
C |
MPI |
SD |
n |
Lin, T3x |
EAM, SW, RSW, FG, Interp, Hooke |
n |
V |
C / F,P |
NVT |
CM |
Free |
Free |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| VMDL |
Java |
-- |
-- |
-- |
(Java) |
Educ |
|
|
|
|
Educ |
|
|
|
| NEMD |
Mac |
. |
|
|
|
|
|
|
|
|
|
|
|
|
| Chem647 |
Java |
-- |
-- |
-- |
(Java) |
Educ |
|
|
|
|
Educ |
|
|
|
|
|
|
| |
|
| Name |
The name of the Project. |
| Link |
A link to the project homepage. |
| Goals |
General, Bio, Cond Matter,
Engineering, Educational,
Other |
| Language |
What language is the heart of the simulation written in? For
instance, if your engine is in F77, your analysis in C++
and your visualization in Java you should probably answer
F77.
F77, F90, C, C++,
Java, Other
|
| Parallel |
PVM, MPI, Not, Other |
| Decomposition |
AD, FD, SD, MS, N/A,
Other |
| Vector |
OpenMP, Not, Other |
| Platform |
A list of the platforms that your package supports.
Cray V, Cray MP, IBM SP,
Linux, Mac, Win, Other
|
| Source |
Free, Free (Reg), Mixed,
Commercial |
| License |
Free means the software is free (open-source) and available for all to
immediately download. If the software is freely available but must be explicitly
registered or licensed, choose Free (Reg). If
it costs money (even if a price break is given to some)
choose commercial. If the software is
free to some and commercial to others choose Mixed.
Free, Free (Reg), Mixed,
Commercial
|
| Script Files |
Can read data files from (Amber, CHARMM,
X-PLOR, Other). |
| Performance |
Link to a page with benchmark information |
| Results |
Link to a page with images and movies |
| Papers |
Link to a page with publications using or describing this
software |
| Steered |
|
| Other |
Anything else that makes this software stand out. |
| Potential |
2 & 3 Body: Lennard-Jones (LJ), Embedded
Atom Model (EAM), Feuston-Garofalini (FG),
Stillinger-Weber (SW),Rose-Stillinger-Weber (RSW),
Hooke (Hk), Interpolated (Interp),
Vashishta and Tsuneyuki (VT), Sutton
and Chen (SC)
Long Range: Coulombic, Ewald Sum,
Multipole, Shell, Car-Parinello |
| Integrator |
Verlet, Leapfrog, Velocity
Verlet, Gear, RESPA, SHAKE |
| Boundaries |
Fixed, Stochastic, Fancy |
| Ensemble |
NVE, NVT, NPT, NσT |
More Links:
An index to Parallel
Chemistry Software Projects
A Periodic Pastiche of Particle Potential Parameters
The Collaborative
Computing Project (CCP5) for simulation of condensed phases
MIT's Multi-scale
Modeling Group
Cornell's Multi-scale
Modeling Picture Gallery
Stanford's Multiscale
Laboratory
IBM's MAAD project
Louisiana (Vahsishta)'s MRMD
|
|
|
