Adventures in Computational Chemistry

The two words in the title literally means: Molecular : of or relating to molecules Dynamics : the pattern or history of growth, change, and development in any field Thus Molecular Dynamics tells you about a pattern or history of growth, change and development of molecules in any environment. It is a computational method which allows one to understand time dependent movement of atoms and molecules. These movements of molecules are predicted based on the Newton's law of motion. The resulting forces on these atoms and molecules and their potential energy are defined with the help of different molecular mechanics force fields. The Force fields consists of defined parameters like bond length, bond angles, torsions, Vander Waal forces etc. These force fields are specific for the kind of molecules treated. Thus, the force fields vary in nature depending on the parameters included and the type of target molecules. So, it is always advisabl