scale of length classical thory or quantum theory? list of solver choices

SPM Simulator : question for solver selection page(012a)


We introduce solvers appropriate for AFM simulation by a classical mechanical method on the angstrom scale in this page.
There are two choices, "CG, CG-RISM" and "MD".
Click either "CG, CG-RISM" or "MD" in the light blue boxes below, and you can jump to the web page explaining about features of each solver.

The choices for simulators for your purpose is below.

CG,
CG-RISM

 geometry optimizing AFM image simulator This solver has a feature of searching an energy minimizing atom arrangement of a molecule and determining the stable structure of the molecule.
The kinds of elements we can use in a simulation is restricted to ones related to organic compounds, because we adopt MM3 force field to calculate interaction between atoms.
So a system with an inorganic tip or an inorganic sample might not be simulated.
Various modes of AFM simulation is prepared, such as constant height mode, constant force mode, and non contact with height constant mode.
There is also the function of force curve calculation.
It is also possible to simulate AFM in liquid by applying the method named RISM.
A calculation method based on classical mechanics is adopted.

MD

 molecular dynamics AFM image simulator This solver has a feature that time development of structural deformation is calculated by solving Newton's equation of motion for all atoms in the system.
The kinds of elements we can use in a simulation is restricted to ones related to organic compounds, because we adopt MM3 force field to calculate interaction between atoms.
So a system with an inorganic tip or an inorganic sample might not be simulated.
It is possible to calculate Force curve.
It is possible to calculate an AFM image in the constant height mode.
It is possible to calculate optimized structure of a molecule.
A calculation method based on classical mechanics is adopted.

If you can't find a simulation for your purpose, mail us by clicking the illustration below.
A symbol of a position where trouble occurs will be inserted into the subject of the mail.




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