CLASSICAL & MESOSCALE
MAPS CLASSICAL & MESOSCALE simulation toolkit contains world-class simulation engines such as LAMMPS, CHAMELEON, TOWHEE, NAMD. In addition an important collection of ready-to-use workflows and a rich Force-Field library are included.
A comprehensive package for Force-Field based molecular dynamics and mechanics simulations of bulk, interfacial and transport properties of liquid, solid, or gaseous systems. LAMMPS handles a variety of boundary conditions and is suitable for any atomic, polymeric, biological, metallic, or granular system as well as reactions. A wide variety of Force-Field parameter files is included such as Amber, CHARMM, CVFF, Dreiding, EAM, Martini, PCFF, ReaxFF, SciPCFF, TraPPE and UFF potentials.
Enables MAPS users to set up, execute and analyze Dissipative Particle Dynamics simulations with LAMMPS. Dissipative Particle Dynamics simulations can be used to predict properties of mesoscopic systems.
SCIENOMICS proprietary Monte-Carlo simulation engine allowing the relaxation of complex, realistic polymeric systems at the atomistic or mesoscale level. CHAMELEON implements connectivity altering techniques that allows the fast and smart configurational space sampling and succeeds where standard molecular dynamics fails.
Multi-purpose Monte Carlo simulation code for the prediction of fluid phase equilibria, adsorption behavior in porous materials and for relaxing complex systems using atom-based Force-Fields.
Performs Force-Field based geometry optimization of both
finite and periodic systems. It supports many different types of Force-Fields and includes several standard and advanced convergence algorithms.
A molecular dynamics and mechanics simulations package for studying dynamic phenomena and bulk properties of large molecular systems. It is designed for high-performance computational tasks such as geometry optimization, molecular dynamics (within several ensembles) for periodic and non-periodic systems.
CONFORMER SEARCH PLUGIN
Conformer generation based on a systematic approach applying a set of torsion rules. It provide a set of low-energy conformers according to a diversity criterion.
A Monte Carlo based simulation tool for binary mixtures which generates ensembles of pairs of molecules using the Molecular Silverware algorithm. These are then analyzed using the lattice based Flory – Huggins theory. Miscibility, mixing energies, phase diagrams and many other properties can be computed very rapidly for quick screening of molecules.
Force field database containing a large number of high quality force field parameters which can be easily extended. It contains multiple Force-Fields that can be combined for successful assignment.