Chemical Dynamics Software and Simulation System

(CDSSIM System)

Computer Programs
Simulation Models
Program Execution
Dynamics Forum
ESC Data

Chemical dynamics computer simulations constitute an important component of scientific computing (computational science). Scientific computing refers to research activities in science, engineering, medicine and other disciplines that exploit computing as their main tool. It has an infrastructure which overlaps computer science, applied mathematics and applications in science, engineering, and medicine. High performance computing (HPC) is integral to computational science/scientific computing.

In a chemical dynamics simulation, one calculates the atomic level motions of atoms in molecules, collections of molecules, surfaces, interfaces, etc. From these simulations, one obtains an understanding of:

  • How chemical reactions occur at an atomistic, microscopic level,

  • How energy flows and atoms move as reactants become products, a molecule undergoes conformational changes, or a large collection of molecules undergo a phase transition.

This atomic level motion may be simulated by either classical or quantum dynamics, with the latter restricted to small molecular systems. These simulations require a model for a molecular system's potential energy. In a classical dynamics simulation a large ensemble of trajectories, each with a different initial condition, is required to model an experiment. The VENUS computer program performs classical chemical dynamics simulations.

Design, development, and maintenance of the website and documentation preparation supported by: Robert A. Welch Foundation

Development of computer programs and simulation models supported by:
Air Force Office of Scientific Research , National Science Foundation ,
Office of Naval Research , Robert A. Welch Foundation

Designers and Web Managers: Md Raihan Majumder, Subha Pratihar, Misha Ahmadian, Swapnil Kohale, Mahbubur Rahman, Sailesh Baidya, Upakarasamy Lourderaj