QMPOT

QmPot at a glance

QmPot uses a combined approach that describes the inner part of a system by a quantum mechanics simulations and its environment by interatomic potential functions. Also two different level quantum mechanics tools can be combined. The success of the method relies on interatomic potential functions that take the polarizability of of atoms or ions of the environment into account. We also take advantage of the fact that the interatomic potential fuctions are parametrized on ab inito data. A fexible combination of different quantum chemical tools(e.g. Turbomole, ABINIT, MNDO) and classical simulation codes (e.g. LAMMPS) can be used. QmPot includes an efficient optimizer for both minima and transition structures. To describe the making and breaking of bonds Warshel's EVB method is adapted in a modified form. This combination makes it possible to simulate structures in systems with several hundred degrees of freedom - which is a prerequisite for reactivity studies on large chemical systems. QmPot also works with periodic systems.

QmPot in MAPS®

The Materials and Processes Simulations (MAPS) platform is a user friendly environment for molecular modeling and simulations. Its plug-in architecture enables scientists to use the best technology for a given problem. The MAPS platform runs on Linux and Windows® XP operating systems. MAPS includes a series of tools enabling the construction of molecular systems, finite and periodic, mesoscale systems, 3D visualization and other utilities. The QmPot user can quickly create a molecular model, using standard sketching tools or MAPS' polymers builder, and set up calculations using the QmPot graphical user interface which gives access to QmPot's capabilities. Analysis tools and graphs available in MAPS enable an easy representation of generated results. MAPS' client-server architecture makes use of the best computational resources available and enables the execution of QmPot simulations on numerous operating systems. Finally, efficient interaction with office productivity software enables rapid production of presentations and reports.