Molecular Dynamics

Commercial/ Proprietary Packages

Free or Open Source

• DL_POLY-2 v2.20

• DL_POLY-3 v3.10

• gromacs Available versions: 3.3.1-r1 ~3.3.3 4.0.4 4.0.5!t {3dnow X altivec bash-completion blas debug dmalloc doc double-precision fftw fkernels gsl lapack mpi single-precision sse sse2 static test xml zsh-completion} Homepage: http://www.gromacs.org/ Description: The ultimate molecular dynamics simulation package

• mead Available versions: ~*2.2.5!f ~*2.2.7!f {python} Homepage: http://www.scripps.edu/mb/bashford/ Description: Macroscopic Electrostatics with Atomic Detail

• moldy Available versions: ~2.16e Homepage: http://www.earth.ox.ac.uk/~keithr/moldy.html Description: Program for performing molecular dynamics simulations.

• namd Available versions: ~*2.6!f ~2.7!f Homepage: http://www.ks.uiuc.edu/Research/namd/ Description: A powerful and highly parallelized molecular dynamics code

• tinker Available versions: ~*4.2-r1 {X debug} Homepage: http://dasher.wustl.edu/tinker/ Description: TINKER is a molecular modeling package that includes force fields for handing large molecules and large systems, such as AMBER and CHARMM. A Java based visualization front end is included.

• vmd Available versions: ~1.8.6!f ~1.8.6-r1!f ~1.8.7!f Homepage: http://www.ks.uiuc.edu/Research/vmd/ Description: Visual Molecular Dynamics

-- RobAllan - 07 Dec 2009