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[[Image:MeCN-simulation-on-MDynaMix-300.png|300px|thumb|MeCN box simulation on MDynaMix package]]  
 
[[Image:MeCN-simulation-on-MDynaMix-300.png|300px|thumb|MeCN box simulation on MDynaMix package]]  
  
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[http://www.fos.su.se/~sasha/mdynamix/ MDynaMix] (an acronym for '''M'''olecular '''Dyna'''mics of '''Mix'''tures) is a general purpose [[molecular dynamics]] code for simulations of [[mixtures]] of either rigid or [[flexible molecules]], interacting by a [[Force fields |force field]] consisting of [[Lennard-Jones model |Lennard-Jones]], electrostatic, covalent bonds, angles and torsion angles potentials as well as of some optional terms, in a [[Periodic boundary conditions |periodic rectangular, hexagonal or truncated octahedron cell]]. Rigid bonds are constrained by the [[SHAKE]] algorithm. In case of flexible molecular models the double [[time step]] algorithm is used. Algorithms for [[Microcanonical ensemble |NVE]], [[Canonical ensemble |NVT]] and [[Isothermal-isobaric ensemble |NpT]] statistical [[Ensembles in thermostatistics |ensembles]] are implemented, as well as [[Ewald sum]] for treatment of the electrostatic interactions. Treatment of quantum correction to the atomic motion can be done within the [[Path integral formulation |path integral molecular dynamics]] approach. Package works on ''Unix/Linux'' workstations and clusters of workstations as well as on ''Windows'' in sequential mode.
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[http://www.fos.su.se/~sasha/mdynamix/ MDynaMix] (an acronym for '''M'''olecular '''Dyna'''mics of '''Mix'''tures) is a general purpose [[molecular dynamics]] code for simulations of [[mixtures]] of either rigid or [[flexible molecules]], interacting by a [[Force fields |force field]] consisting of [[Lennard-Jones model |Lennard-Jones]], electrostatic, covalent bonds, angles and torsion angles potentials as well as of some optional terms, in a [[Boundary conditions |periodic rectangular, hexagonal or truncated octahedron cell]]. Rigid bonds are constrained by the [[SHAKE]] algorithm. In case of flexible molecular models the double [[time step]] algorithm is used. Algorithms for [[Microcanonical ensemble |NVE]], [[Canonical ensemble |NVT]] and [[Isothermal-isobaric ensemble |NpT]] statistical [[Ensembles in thermostatistics |ensembles]] are implemented, as well as [[Ewald sum]] for treatment of the electrostatic interactions. Treatment of quantum correction to the atomic motion can be done within the [[Path integral formulation |path integral molecular dynamics]] approach. Package works on ''Unix/Linux'' workstations and clusters of workstations as well as on ''Windows'' in sequential mode.
 
==References==
 
==References==
 
#[http://dx.doi.org/10.1016/S0010-4655(99)00529-9  Alexander P. Lyubartsev and Aatto Laaksonen "M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures", Computer Physics Communications '''128''' pp. 565-589 (2000)]
 
#[http://dx.doi.org/10.1016/S0010-4655(99)00529-9  Alexander P. Lyubartsev and Aatto Laaksonen "M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures", Computer Physics Communications '''128''' pp. 565-589 (2000)]

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