This software is a molecular simulation library that is specifically geared towards biomolecular systems. It allows users to conduct simulations and analyze results, providing valuable insights into protein and drug interactions.
MMTK offers three main usage patterns. Firstly, it allows you to write Python scripts that make use of MMTK functions for standard simulation and modelling applications, providing access to a wealth of Python modules from elsewhere. Secondly, you can write modules that interact closely with MMTK (and other packages) to solve problems for which no standard solution exists, like adding a particular force field term or a new simulation or analysis algorithm. Thirdly, you can write application programs in Python that use MMTK internally, which can be offered with easy-to-use graphical interfaces or integrated into a web service.
MMTK is based on an object-oriented model of molecular systems, with a chemical database containing atoms, molecules, and complexes. This provides the flexibility to introduce bespoke objects, such as MMTK's special support for proteins. Moreover, Python is an excellent choice for code development and testing, with convenient C interface when required for handling time-critical calculations.
Upgrading from the standard modelling code written in Fortran, MMTK offers a more intuitive user experience, is easier to extend, and modify. For example, users can add new force fields without breaking existing code and develop new integrators without assumptions about force field implementations. Finally, MMTK users can also take advantage of a vast collection of Python code developed for other applications.
Version 2.4.2: N/A