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Molecular Dynamics of
Mixtures (
MDynaMix) is a
computer software package for
general purpose molecular dynamics to
simulate mixtures of molecules, interacting...
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dynamics Molecular geometry Molecular design software Molecular mechanics MDynaMix Ascalaph Designer BOSS (molecular mechanics)
CHARMM GROMACS Reverse Pharmacology...
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quantum and
classical molecular modelling ORCA, NWChem, Firefly, CP2K and
MDynaMix . The
molecular mechanics calculations cover model building,
energy optimizations...
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implementations Comparison of
software for
molecular mechanics modeling MacroModel MDynaMix OPLS X-PLOR
Yasara "Versions - CHARMM".
CHARMM (Chemistry at
HARvard Macromolecular...
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liquids in
carbon capture Ion gel Ioliomics, or
studies of ions in
liquids MDynaMix software for
ionic liquids simulations Molten salt
nanoFlowcell which uses...
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Ghemical GROMACS GROMOS Internal Coordinate Mechanics (ICM)
LAMMPS MacroModel MDynaMix Molecular Operating Environment (MOE) NAMD Q Q-Chem
Spartan StruMM3D (STR3DI32)...
- lipid, and
nucleic acid
simulation LAMMPS –
Molecular dynamics software MDynaMix – General-purpose
molecular dynamics,
simulating mixtures of molecules...
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library of
examples Proprietary, free
trial available MBN
Research Center MDynaMix No No No Yes No No No No No
Parallel MD Free open
source GNU GPL Stockholm...
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dielectric permittivity of water.
Flexible SPC is
implemented in the
programs MDynaMix and Abalone.
Ferguson (flexible SPC) CVFF (flexible) MG (flexible and dissociative)...
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multiple names:
authors list (link) A.P.Lyubartsev, A.Laaksonen (2000). "
MDynaMix – A
scalable portable parallel MD
simulation package for
arbitrary molecular...
