Build complex molecular models by adding or replacing atoms or group of atoms (fragments) and changing any distance or angle. Advanced features such as an automated structure optimization or a ring fusion capability are also included.
Build crystal structures of any space group and composition and adjust cell parameters or atomic positions of any periodic structure as desired.
Build surfaces from any periodic systems by specifying the the desired Miller indices, number of layers and vacuum size above the surface. Advanced options enable the user to cap dangling bonds or consolidate fragment molecules.
Construct interfaces, such as hetero-junctions, by combining two distinct periodic systems (bulk or surface).
Advanced technology that builds low energy systems of a molecule over a surface. The molecule is rotated at specific points over the surface and the system energy is computed on every rotation. The lowest energy per surface point is stored for further simulations and analysis.
Create polymer chains containing any combination of monomer units from the built-in library (containing generic or user-defined monomers). Random or block co-polymers can be built with the desired polymer tacticity.
Build realistic models of amorphous, confined or nano-structured materials. It uses Monte Carlo technology combined with recoil growth technique for building sophisticated amorphous structures of pure or mixed systems. Interfaces (mono- and multilayered) or docked systems can be built using periodic systems as matrices to grow. Several features enable building of rigid systems at experimental densities.
Build cross-linked polymers using molecular dynamics and mechanics simulations through LAMMPS-atomistic engine. The desired final crosslink percentage can be set as an input for the building procedure.
Mesophase DPD Builder
Advanced technology that enables users to build complex mesoscale systems with specific structural architectures such as particles, lamellas or layers.
CARBON NANOTUBE BUILDER
Build carbon nanotubes of desired size and chirality.
ON-LINE CRYSTALLOGRAPHIC LIBRARY
Access on-line and search crystallographic database to
retrieve crystal structures and publication references
Convert atomistic structures to mesoscale structures automatically with any kind of mesoscale bead (forward mapping)
Build realistic zeolite structures with correct cation positions from zeolite frames using Monte Carlo simulations
Calculate phase diagrams, thermodynamic properties and solubilities using equation of state thermodynamic modeling tools
Convert mesoscopic structures to atomistic structures automatically with any kind of mesoscale bead (reverse mapping)
Small Molecule Builder
Simply give the name of a molecule and have MAPS automatically build the 3- D structure for you
Find minimum energy position of small molecules on periodic surfaces
Build from structure library
Use MAPS library to generate zeolite or pure element crystal structures
Sequence Builder, Convert to AlPO, Diffusion path, Replace atoms, Shift atoms/beads