Classical Simulations in MAPS®

Amorphous Builder : builds amorphous molecular structures, which can be represented in the molten state, in solution or as a glass. The amorphous structure will be built as a 3D-periodic system to represent the bulk state. The structures are generated by adding them one monomer at a time into a periodic box using the configurationally biased Monte Carlo algorithm.

FHMixing : a tool to screen mixtures of polymers and solvents. The enerated results can be used for DPD calculations. It is a Monte Carlo and Flory-Huggins theory based simulation tool for binary mixtures. Thermodynamic properties for polymeric or liquid systems can be estimated in minutes, and significantly faster than in a full periodic 3D simulation and hence an ideal tool for quickly screening the miscibility of hundreds of molecules.
A typical application would be to calculate the mixing energy of a whole series of additives for one particular polymer or even several polymers.

Lammps : a classical molecular mechanics code that models an ensemble of particles in a liquid, solid, or gaseous state. Lammps performs molecular dynamics and geometry optimization calculations. It can model atomic, polymeric, biological, metallic, or granular systems using a variety of force fields and boundary conditions.

Towhee : a Monte Carlo molecular simulation code enployed to predict fluid phase equilibrium using many different force fields with particular attention paid to algorithms addressing molecule conformation sampling. The code has subsequently been extended to several ensembles, many different force fields, and solid (or at least porous) phases.

Namd : a parallel molecular dynamics code designed for high-performance simulation of large molecular systems and also has the capability to perform geometry optimizations. It uses empirical force fields such as Amber, CHARMM and Dreiding, that approximate the actual atomic force and either simulates the time dependent behavior of the system or minimizes the potential energy. Scientists will benefit from Namd's high performance and are enabled to perform molecular dynamics computations in order to predict the dynamical behavior and important properties such as diffusion coefficients, cohesive energies, etc. Namd is designed to run efficiently on parallel machines for simulating large molecules.

Company News

Scienomics and 3 other German companies for the NanoSISAM project
Nanotechnology is an expanding industry sector, withstanding also the current economic crisis...

MAPS 3.1 patch release
We are happy to inform you that MAPS 3.1^® patch is ready for download

Whats new in MAPS 3.1
MAPS 3.1^® introduce the Transition State Locator which is a stand-alone module which can drive transition state searches using Abinit, MNDO and Turbomole.

MAPS 3.0 has been released
A new major version of the Materials and Processing Simulation Platform MAPS^® has been released recently.