Computational methods ppt

Basic Computational Chemistry Methods
Computational methods include quantum mechanics methods and molecular mechanics methods, while molecular simulations include molecular dynamics simulations and statistical mechanics simulations.

Jan 13, 20155. Advantages : Fast, Accurate Structures : extremely rapid Fast, Complete Conversions : • providing complete control regarding the quality of

Jan 13, 2015Concord allows researchers to specify limits on molecular size, number of rotatable bonds, etc. and exclude compounds from the “conversion

Method for solving boundary value problems

In numerical analysis, the shooting method is a method for solving a boundary value problem by reducing it to an initial value problem.
It involves finding solutions to the initial value problem for different initial conditions until one finds the solution that also satisfies the boundary conditions of the boundary value problem.
In layman's terms, one shoots out trajectories in different directions from one boundary until one finds the trajectory that hits the other boundary condition.

Categories