From 4774842a09e4f15ab187088ffce234f44a7a11c4 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 20 Jun 2006 13:39:40 +0000 Subject: [PATCH] jetzt gehts los ... --- posic/thesis/basics.tex | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex index c11a832..24bfc19 100644 --- a/posic/thesis/basics.tex +++ b/posic/thesis/basics.tex @@ -2,9 +2,9 @@ \section{Molecular dynamics simulations} -\subsection{Theory of melecular dynamics simulations} +\subsection{Introduction to molecular dynamics simulations} -Basically molecular dynamics (MD) simulation is a technique to compute a system of particles, referred to as molecules, that evolve in time. +Basically, molecular dynamics (MD) simulation is a technique to compute a system of particles, referred to as molecules, evolving in time. The MD method was introduced by Alder and Wainwright in 1957 \cite{alder1,alder2} to study the interactions of hard spheres. The basis of the approach are Newton's equations of motion to describe classicaly the many-body system. MD simulation is the numerical way of solving the $N$-body problem ($N > 3$) which cannot be solved analytically. @@ -23,7 +23,15 @@ The forces ${\bf F}_i$ are obtained from the potential energy $U(\{{\bf r}\})$: {\bf F}_i = - \nabla_{{\bf r}_i} U({\{\bf r}\}) \, \textrm{.} \end{equation} Given the initial conditions ${\bf r}_i(t_0)$ and $\dot{{\bf r}}_i(t_0)$ the equations can be integrated by a certain integration algorithm. -The solution of these equations provides the complete information of a system +The solution of these equations provides the complete information of a system evolving in time. + +The following chapters cover the tools of the trade necessary for the MD simulation technique. +First a detailed overview of the available integration algorithms is given, including their advantages and disadvantages. +After that the interaction potentials and their accuracy for describing certain systems of elements are discussed. + + + +\subsection{Integration algorithms} \subsection{Interaction potentials} -- 2.20.1