Simcenter Culgi is a multi-layered software that can be used from non-expert to the expert by using

  • Predefined packages for example designing new molecules (lab technicians)
  • Developing or using our tailored-made scripts (from the lab technician to the well-versed engineer)
  • Take advantages of other python packages by exporting your scripts, using CulgiPy and any other packages to develop your solution (Experts)

We strive in making the software available for all level of expertise. Taking into account our customer needs, we can guide them to the best type of work-flow for their organization.

  • The structure is open as it can take any computational chemistry format as input and any data that’s been created from a simulation/analysis can be exported to be post-analyzed using internal tools.

The same goes for the scripts written within the GPE. If one wants to integrate it in their own workflow, the script can be exported in  python format and integrated to another workflow. This is possible through the Culgi python package.

You can compare the graphical interface/software to excel, we provide the canvas, they are free to develop their own solution in the way that suits them, or we do it as a service.

Culgi Software Methods, Modules & Capability Overview

Slide 127

  • Graphical Programming Environment (GPE): An intelligent scripting editor that encompasses all relevant molecular modeling algorithms
  • Automated Bond Correction (ABC): algorithms to calculate COSMO charge envelop of a molecule by bond-corrected semi-empirical quantum calculation.
  • Automated Fragmentation and Parameterization (AFP): algorithms to coarse-grain molecules automatically, fast and accurately
  • Stokesian Particle Dynamics (SPD): algorithms to simulate creeping-flow particle dynamics on a    microscopic scale, including reactions (Kinetic Monte Carlo)

Leverage easy-to-use calculation and simulation apps to reliably predict material properties

Reliably predicting material properties with the help of Computational Chemistry is of critical importance in the Research & Development of many industries including the energy & utilities, consumer products & retail, medical, and pharmaceutical industries. Likewise, quickly, and accurately obtaining fluid properties with basic chemical knowledge becomes increasingly important for other simulation and engineering disciplines, like system simulation or Computational Fluid Dynamics.

With Simcenter Culgi 2211 we introduce dedicated calculation and simulation tools to perform such material property calculations quickly and reliably. Be productive immediately with dedicated simulation tools tailored to industry specific applications or the prediction of specific material properties. With tailored frontends directly embedded into the Culgi user interface and a back-end incorporating simulation best practices, like e.g. solver settings, etc. you can now leverage Computational Chemistry simulations with ease. Designed as a transparent architecture built directly on Simcenter Culgi technology, expert users can easily adjust templated simulations.

List of apps available in Simcenter Culgi 2211:

  • Boiling point and vapor pressure
  • Diffusion coefficient
  • Heat of evaporation
  • Interfacial tension
  • Liquid-liquid phase diagram
  • Mixing free energy
  • Mobility and conductivity
  • Partition coefficient
  • Solubility parameters
  • Solvation free energy
  • Vapor-liquid phase diagram
  • Zero shear viscosity

Automatically run simulations at the required level of detail with fully integrated automated parametrization and fragmentation (AFP)

  • Many industrial applications happen at the microns length scale and milliseconds timescale, and yet they heavily depend on the chemical and molecular processes at smaller sales. Therefore, it is of critical importance to bridge insights and predictions from computational chemistry to the continuum scale.
  • Simcenter Culgi has been built around the idea of seamlessly switching between the right simulation method to capture the chemistry and molecular dynamics from quantum mechanics up to the mesoscale and ultimately bridge the gap to continuum descriptions.
  • With the introduction of the fully integrated automated parametrization and fragmentation (AFP) method in Simcenter Culgi 2211, we take multiscale modeling to the next level. Thanks to the automatic switching of methods you can now run your computational chemistry simulations at the required level of detail without worrying about the appropriate level of length and time scales. Generally applicable for any given application, Simcenter Culgi 2211 will automatically go to a larger length and timescale where the relevant things happen. This will save you significant simulation time while ensuring accurate results without the risk of missing out on critical details. 

Gain detailed insights into reactivity with integrated orbital visualization for electronic structure characterization

  • For many industrial applications and in the quest for novel materials and products chemists and material scientists need to understand and leverage the reactivity of molecules. Whether it is the mitigation of off-flavors resulting from undesired oxidation reactions of a product ingredient in the food and beverage industry or the optimization of detergent ingredients for better performance and sustainability, an in-depth understanding of the reactivity of molecules is critical.
  • Simcenter Culgi 2211 enables you to understand the reactivity stemming from Quantum Mechanics simulations of a given molecule by visualizing the electronic orbital structure in 3-dimensional space.
  • Fully embedded into the Simcenter Culgi interface this spacial displaying functionality enables you to identify the highest occupied and lowest unoccupied orbitals with ease, and hence understand quickly what part of the molecule will react. The functionality complements existing Infrared calculation visualization to gain detailed insights and further explore the possibilities of novel materials.  

Automatically generated SMILES bead names after fragmentation of atomistically detailed molecules

  • The mapping of atomic fragments to coarse-grained beads now also makes it possible to describe the beads as SMILES strings. The SMILES notation is a powerful way to capture the chemistry of molecules in a string. With this option, the user can directly understand how the molecule is fragmented and at the same time keep track of the underlying chemistry and topology when running coarse-grained simulations.

More flexibility with the Siemens Advanced Licensing Technology (SALT)

  • With the move to Siemens Advanced Licensing Technology (SALT) the customer has now a more flexible way of working with the software. In particular, the floating license option alleviates the need for the license to be tied to a single user, instead, it allows multiple users to access the same license.