The Molecular Modelling Toolkit (from now on referred to as MMTK) presents a new approach to molecular modelling. It is not a "modelling program" with a certain set of functions that can be used by writing more or less flexible "input files", but a collection of library modules written in an easy-to-learn high-level programming language, Python.
MMTK is still in an early stage of development, and therefore some common functions in molecular modelling are not yet implemented. However, the existing functions are very well usable and include features that in the classical modelling packages are nonexisting or difficult to use. This manual describes version 1.1b1 of MMTK, where "b1" stands for "beta 1" and indicates the first public test release of version 1.1.
Using MMTK requires a basic knowledge of object-oriented programming and Python. Newcomers to this subject should have a look at the introductory material in this manual and at the Python tutorial (which also comes with the Python interpreter). There are also books on Python that are useful in getting started. Even without MMTK, Python is a very useful programming language for scientific use, allowing rapid development and testing and easy interfacing to code written in low-level languages such as Fortran or C.
The user's guide explains how to perform standard tasks that do not require a knowledge of MMTK interna.
The developer's guide deals with topics that require a good knowledge of Python and perhaps some study of the MMTK source code. It is not yet complete - please be patient.
Pointers to information around the Web that could be of interest to MMTK users.
The following books have been published on Python: