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As has been shown recently, the identification of metastable chemical conformations leads to a Perron cluster eigenvalue problem for a reversible Markov operator. Naive discretization of this operator would suffer from combinatorial explosion. As a first remedy, a pre-identification of essential degrees of freedom out of the set of torsion angles had been applied up to now. The present paper suggests a different approach based on neural networks: its idea is to discretize the Markov operator via self-organizing (box) maps. The thus obtained box discretization then serves as a prerequisite for the subsequent Perron cluster analysis. Moreover, this approach also permits exploitation of additional structure within embedded simulations. As it turns out, the new method is fully automatic and efficient also in the treatment of biomolecules. This is exemplified by numerical results.

KARDOS - User"s Guide
(2002)

The adaptive finite element code {\sc Kardos} solves nonlinear parabolic systems of partial differential equations. It is applied to a wide range of problems from physics, chemistry, and engineering in one, two, or three space dimensions. The implementation is based on the programming language C. Adaptive finite element techniques are employed to provide solvers of optimal complexity. This implies a posteriori error estimation, local mesh refinement, and preconditioning of linear systems. Linearely implicit time integrators of {\em Rosenbrock} type allow for controlling the time steps adaptively and for solving nonlinear problems without using {\em Newton's} iterations. The program has proved to be robust and reliable. The user's guide explains all details a user of {\sc Kardos} has to consider: the description of the partial differential equations with their boundary and initial conditions, the triangulation of the domain, and the setting of parameters controlling the numerical algorithm. A couple of examples makes familiar to problems which were treated with {\sc Kardos}. We are extending this guide continuously. The latest version is available by network: {\begin{rawhtml} <A href="http://www.zib.de/Numerik/software/kardos/"> <i> Downloads.</i></a> \end{rawhtml}}

KASKADE Programmer's Manual.
(1989)

ZGUI-Handbuch
(1996)

In diesem Handbuch werden die Bausteine zum Aufbau einer graphischen Benutzeroberfläche mit {\tt ZGUI} beschrieben. Auf der einen Seite stehen die Tcl/Tk--Prozeduren, die die graphischen Elemente definieren. Die Beschreibung der Anwendung der Prozeduren und der Interaktionen der Elemente bildet den ersten Teil des Handbuches. Auf der anderen Seite stehen die Anforderungen an Anwendungen, die mit einer {\tt ZGUI}--Benutzeroberlfäche gesteuert werden sollen. Hier findet man im Handbuch die Beschreibung der Anwendungsprogrammierschnittstelle (application programming interface, API).

KASKADE User's Manual.
(1989)

In this paper we present a self--adaptive finite element method to solve flame propagation problems in 3D. An implicit time integrator of Rosenbrock type is coupled with a multilevel approach in space. The proposed method is applied to an unsteady thermo--diffusive combustion model to demonstrate its potential for the solution of complicated problems.

The KASKADE toolbox defines an interface to a set of C subroutines which can be used to implement adaptive multilevel Finite Element Methods solving systems of elliptic equations in two and three space dimensions. The manual contains the description of the data structures and subroutines. The main modules of the toolbox are a runtime environment, triangulation and node handling, assembling, direct and iterative solvers for the linear systems, error estimators, refinement strategies, and graphic utilities. Additionally, we included appendices on the basic command language interface, on file formats, and on the definition of the partial differential equations which can be solved. The software is available on the ZIB ftp--server {\tt elib} in the directory {\tt pub/kaskade}. TR 93--5 supersedes TR 89--4 and TR 89--05.

KASKADE 3.0 User's Guide
(1995)

KASKADE 3.x was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. This report helps to work with KASKADE Especially we \begin{itemize} \setlength{\parskip}{0ex} \item [{\bf --}] study a set of examples, \item [{\bf --}] explain how to define a user's problem and \item [{\bf --}] introduce a graphical user interface. \end{itemize} We are extending this guide continuously. The latest version is available by network.

KASKADE 3.0 was developed for the solution of partial differential equations in one, two, or three space dimensions. Its object-oriented implementation concept is based on the programming language C++$\,$.~Adaptive finite element techniques are employed to provide solution procedures of optimal computational complexity. This implies a posteriori error estimation, local mesh refinement and multilevel preconditioning. The program was designed both as a platform for further developments of adaptive multilevel codes and as a tool to tackle practical problems. Up to now we have implemented scalar problem types like stationary or transient heat conduction. The latter one is solved with the Rothe method, enabling adaptivity both in space and time. Some nonlinear phenomena like obstacle problems or two-phase Stefan problems are incorporated as well. Extensions to vector-valued functions and complex arithmetic are provided. %Such free boundary problems ... We have implemented several iterative solvers for both symmetric and unsymmetric systems together with multiplicative and additive multilevel preconditioners. Systems arising from the nonlinear problems can be solved with lately developed monotone multigrid methods. %An object-oriented concept was chosen for KASKADE~3.0, based on the programming %language C++$\,$. This should provide the desired extensibilty and clearly %reflect the structure of the code. %A direct sparse matrix solver (Harwell MA28) is included.

BOXES computes a triangulation from a 2D domain description which consists of an arbitrary set of rectangles. Each rectangle may have attributes to control the triangulating process, define subdomain classes, or specify boundary conditions. The output of the program can be used as a coarse grid for KASKADE or one of its variants. Additional features are extensive checking of the user input, graphical display, and simple editing.