Capabilities

The current version of music, as of 12 Mar 2008, is music-4-0.

• Simualation Types : GCMC, NVT-MC, NPT-MC, Hybrid Monte carlo, MD, NEMD
• Monte carlo moves : insertion, deletion, rotation, translation, configurational bias, identity-swap, etc.
• MD utilities : Neighbor lists, RATTLE, Thermostats
• MD integrators : velocity verlet, leapfrog, Gear predictor-corrector
• MD thermostat : rescale, nose-hoover, Gauss, Berendsen
• Pairwise Types : Lennard-Jones, Buckingham, Hardsphere, etc.
• Electrostatics : Ewald, Coulmb with smooth cutoff (Ewald Sum is not currently available in non-orthorhombic unit cells!!!)
• Intramolecular Terms : stretch (harmonic, morse), bending (harmonic), torsion, intramolecular-pairwise
• Pretabulated maps : vdw and coulomb interaction with a framework can be pretabulated and saved in pmaps and emaps

Some capabilities that almost work, but are still being tested are:

• MD with NPT barostat
• GCMC and MD with non-orthorhombic unit cells

Capabilities of music-3-3 (18-July-2004)

In addition to all simulations listed below for music-3-1 music-3-3
can also do: 

-- Color field NEMD of multicomponent mixtures in gas phase
or porous (see chempath et al JCP-B 2004)

-- Multicomponent EMD for Onsager coefficients

-- Leapfrog integrator; Gaussian thermostat

-- MD with some sorbates fixed

-- MD with neighborlist

-- Stop the GCMC simulation when a given number of molecules are inserted

Possible simulations with music-3-1 (08-Feb-2003)

-- Bulk phase or porous materials
-- GCMC of rigid molecules, single- or multi- component
-- MD single- or multi- component
-- MD with thermostat ( velocity rescaling, Nose Hoover thermostat, 
   but no Nose Hoover chains, Availiable integrators: gear, velocity Verlet)
-- Generation of a potential map - a binary file, used for 
   simulation in zeolites or other microporous materials)
-- Configurational biased GCMC of n-alkanes in zeolites (multi component, can be mixed withregular GCMC ) 
-- Hybrid GCMC methods ( combination of MD and GCMC for flexible molecules )

An earlier version of music which was not released on web is music-2-2. The ctrlfiles for music-2-2 are not well documented.

Possible simulations with music-2-2

-- Bulk phase or porous materials
-- GCMC of rigid molecules, single- or multi- component
-- MD single- or multi- component
-- MD with thermostat ( velocity rescaling, Nose Hoover thermostat, 
   but no Nose Hoover chains)
-- Generation of a potential map( a binary file, used for 
   simulation in zeolites or other microporous materials)
-- Configurational biased GCMC of alkanes (multi component)