Simcenter Culgi software

Engineer novel materials with the desired properties along the complete lifecycle using multiscale computational chemistry simulations.

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Simcenter Culgi simulating pharmaceutical and cosmetic materials

Why Simcenter Culgi?

Simcenter Culgi helps product development & material scientists to design new materials with the desired properties along the complete life cycle: inception, process development, logistics & market analysis, on a digital platform.

Engineer better materials with multiscale computational chemistry simulations
Virtual screening of novel materials in an early stage of development is a key enabler of innovation in the chemical and process industries.

Simcenter Culgi helps you design new materials with the desired properties along the complete lifecycle, from inception to process development, logistics and market analysis on a digital platform.

Model complex mixtures from quantum mechanics to mesoscale
Simulate the most complex systems faster and build better products with lower carbon impact. Simcenter Culgi covers all aspects of multiscale simulations in chemistry, crossing relevant length and time scale so that you can model all properties related to materials and processes – not only on a macroscopic level, but all the way down to the molecular level through chemical interactions.

Predict chemical and physical properties for real-life applications
Simcenter Culgi is used by companies to accelerate materials development in domains such as specialty chemicals, energy storage, pharmaceuticals, personal care and cosmetics.

Examples of applications include discovering interactions between drug formulations to safely produce medicines, screening of green solvents for chemical manufacturing to improve sustainability, inventing durable polymer membranes for batteries and fuel cells, finding more effective chemical mixtures for oil recovery, improving impact strength of materials for automotive components, and designing lightweight and temperature resistant composites and adhesives.

What's new?

Molecular graphics from the Simcenter Culgi 2211 software.

Leverage easy-to-use apps to reliably predict material properties. Seamlessly switch from atomic to coarse-grained molecular representations. Better understand reactivity. And much more.

Simcenter Culgi capabilities


With its multiscale chemistry simulation, Simcenter Culgi is a leader in accurately modeling formulation properties.

Predict chemical and physical properties for real-life applications from the design to the production process. Access the complete suite of tools that enable the simulation of complex mixtures at all scales.

A multiscale chemistry simulation graphic from the Simcenter Culgi software.

Multiphase systems

With its powerful coarse-grained implementation, Simcenter Culgi is the superior solution in multiphase modeling.

Take advantage of automated parameterization and coarse-graining applications: develop complex models of dozens of different molecules. Leverage the interface’s versatility to quickly create very complex multiphase systems, and address quality and performance.

With the help of recognized methodologies that assess interfacial and solubilization properties, get insights into the stability of various systems, from a simple micro-emulsion to the most complex liposome configuration.

Coarse-grained implementation graphic from the Simcenter Culgi software.


Easily and automatically design a digital twin of any type of polymer formulation through multiscale modeling with Simcenter Culgi.

Calculate polymer properties on various length and time scales: from crystallization and reactions on the atomistic level up to the morphology of phase-separated polymer blends on the micrometer scale. Optimize formulations using a Design of Computations, where a large set of polymer combinations is automatically screened on the desired properties using high-performance computing.

Polymers graphic from the Simcenter Culgi software.


Changing regulations and novel discoveries usually force engineers to redevelop formulations, especially in the personal care industry. Properly assessing the stability, efficiency and toxicity of a new solution is a complex and expensive task.

Quickly develop and test novel formulations with the complete Simcenter Culgi platform. With automated parameterization and a molecular generator, you can design and rapidly model innovative solutions. You can then assess them from start to finish to quickly react to change and explore the chemical space.

Test novel formulations graphic from the Simcenter Culgi software.

Multiscale modeling

Enable materials innovation in today’s face-paced environment by accessing the Simcenter Culgi computational chemistry software, covering the entire hierarchy of material scales.

Simcenter Culgi uniquely includes all relevant aspects of computational chemistry: from quantum to molecular and coarse-grained modeling, to informatics and thermodynamics.

Run realistic models for simulations through scripted workflows that facilitate a data flow of parameters from quantum models all the way to the continuum level. This, combined with a comprehensive computational library, ensures that physical parameters are derived with great accuracy and enables materials innovation across all lengths and time scales.

A visual of the Simcenter Culgi presenting quantum, molecule, coarse-grained, meso, and continuum length scale.

Coarse-grained simulations

With an integrated automatic mapper and parameterization algorithm, Simcenter Culgi is a leader in providing modeling solutions for nano- and micro-structured chemical systems.

By taking away the painstaking task of designing the coarse-grained model, you can screen for novel formulations or materials in a matter of seconds, reduce research and development (R&D) costs and accelerate innovation. This computational chemistry solution covers all common coarse-grained modeling tools ranging from Brownian to dissipative particle dynamics. Model reactive and charged systems without the need of extensive force-field development, further enhancing the R&D processes.

Coarse-grained simulation graphic from the Simcenter Culgi software.

Mesoscopic modeling

With its unrivaled mesoscopic modeling package, Simcenter Culgi offers a unique way to model complex polymer systems.

Using phase-field models, optimize or discover novel formulations for blends and formulations. Leverage a powerful graphical programming environment to create and study complex molecular architectures and understand better how they diffuse and distribute within their systems, improving the overall production processes.

Molecular graphics from the Simcenter Culgi software.

Molecular dynamics

Design your own workflow or force field by leveraging the extensive suite of molecular dynamics algorithms available in Simcenter Culgi.

Either by importing already made simulations or by developing your own, design and develop novel materials, including polymers, chemicals, formulations and so on. Use molecular dynamics packages to automatically develop your own force fields. Tailor the solution to your specific needs with high accuracy.

Molecular modeling graphics from the Simcenter Culgi software.

Quantum chemistry

Design novel molecules in record time by using the Simcenter Culgi powerful quantum chemical solution.

Coupled with ab-initio methods, Simcenter Culgi provides a complete quantum chemistry platform for you to understand the underlying interaction of your systems while developing novel and innovative materials. It includes the well-known NWChem package to model the quantum behavior of solids and molecules, offering you insights in the nano-mechanisms of systems and a deep understanding of their macroscale behaviors.

Quantum chemistry graphics from the Simcenter Culgi software.

Computational solutions

Get an in-depth overview of methods and capabilities of the Simcenter Culgi suite of solutions and the importance of increasing the speed of value chains.

Molecules from the Simcenter Culgi software.