Search results
Results from the WOW.Com Content Network
For such problems, to achieve given accuracy, it takes much less computational time to use an implicit method with larger time steps, even taking into account that one needs to solve an equation of the form (1) at each time step. That said, whether one should use an explicit or implicit method depends upon the problem to be solved.
Implicit solvents or continuum solvents, are models in which one accepts the assumption that implicit solvent molecules can be replaced by a homogeneously polarizable medium as long as this medium, to a good approximation, gives equivalent properties. [1] No explicit solvent molecules are present and so explicit solvent coordinates are not given.
A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential.
The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure is neglected. The electronic structure is often also omitted unless it is necessary in illustrating the function of the molecule being modeled.
Implicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics.
The resulting theory is two-level and interactive, based on the idea of the interaction of one-shot explicit rule learning (i.e., explicit learning) and gradual implicit tuning through reinforcement (i.e. implicit learning), and it accounts for many previously unexplained cognitive data and phenomena based on the interaction of implicit and ...
The Crank–Nicolson stencil for a 1D problem. The Crank–Nicolson method is based on the trapezoidal rule, giving second-order convergence in time.For linear equations, the trapezoidal rule is equivalent to the implicit midpoint method [citation needed] —the simplest example of a Gauss–Legendre implicit Runge–Kutta method—which also has the property of being a geometric integrator.
While implicit solvers (e.g. implicit Euler scheme) calculate the particle velocity from the already updated fields, explicit solvers use only the old force from the previous time step, and are therefore simpler and faster, but require a smaller time step. In PIC simulation the leapfrog method is used, a second-order explicit method.