Molecular Dynamics Simulation Packages

   

Index of Other Packages

   
 
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

 
   
   
   

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This page is part of my Molecular Dynamics Resource
home page (http://www.mrflip.com/research).
(c) '01 P. Kromer (flip@physics.utexas.edu).
Fair use only, please.