Master's Thesis - Computer Graphics and Visualization - TU Delft

Chapter 1 Introduction
Culgi stands for Chemistry Unified LanGuage Interface. It is a new software package in combined
research in chemical modeling and property prediction. It supplies a powerful C++ Library, named the
Culgi Library, which allows integrated modeling of molecular scale and mesoscale for the first time [4].
With the functions supplied by the Culgi Library, users can do Molecular Dynamics (MD) simulations,
Dissipative Particle Dynamics (DPD) simulations, MesoDyn simulations, and a Hybrid simulation of
DPD and MesoDyn.
(a) MD (b) DPD
(c) MesoDyn (d) Hybrid
Figure 1-1 simulation examples
Molecular dynamics (MD) simulation numerically solves Newton's equations of motion on an
atomistic or similar model of a molecular system to obtain information about its time-dependent
properties [10]. As can be seen from Figure 1-1(a), each sphere in this picture represents an atom.
Dissipative Particle Dynamics (DPD) is a technique for simulating complex fluids such as surfactant
solutions and copolymer melts. A development of MD and lattice gas automata, DPD represents
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