Simcenter Culgi 2411 released! What’s new?
Ensure accurate material property prediction. Improve viscosity calculations. Cut fragmentation time by up to 10x. Plus, many more.
The Simcenter Culgi 2411 release brings powerful enhancements for computational chemists, material scientists, and engineers, focusing on accuracy, speed, and accessibility. New flow correction mechanisms improve material property predictions under dynamic conditions, while advanced viscosity calculations enable reliable screening of complex fluids. Molecular dynamics setups are simplified with automated partial charge assignments, minimizing errors and ensuring precise results. Additionally, faster fragmentation algorithms and single-click parameterization streamline coarse-graining workflows, allowing users to focus on insights rather than setup. Expanded Linux support further enhances accessibility, making Simcenter Culgi 2411 a robust tool for advancing material discovery and molecular research across diverse computing environments.
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New enhancements in Simcenter Culgi are aimed at helping you:
Model the complexity
Accurate representation of Modeled Systems
In simulations involving atomistic and coarse-grained models, accurately modeling material properties like pressure and temperature is essential. When performing simulations under flow conditions, friction can introduce discrepancies, leading to results that do not reflect initial inputs. To address this challenge, Simcenter Culgi 2411 integrates a flow correction feature that eliminates the impact of additional friction, ensuring stability in temperature and pressure across the system. By using this correction, you can confidently expect accurate material property predictions, resulting in a truer representation of your system’s behavior and enhanced precision in dynamic property assessments.
Higher accuracy and simpler setup of Molecular Dynamics simulations
Incorrect molecular dynamics setups can result in inaccurate simulation outcomes, often due to overlooked factors such as partial charges. To address this, Simcenter Culgi 2411 introduces automated assignment of partial charges based on the chosen force field, along with alerts for incorrect setups. This feature makes it easier for you to initialize simulations with high accuracy while reducing the risk of manual setup errors. By using this automated configuration, you gain greater confidence in your simulations, achieving accurate results and significantly easing the burden of setting up complex MD simulations.
Explore the possibilities
Accurate prediction of 0-Shear Viscosity
Predicting the viscosity of complex fluids is a significant challenge, as formulations vary widely across industries. No single computational method has been able to provide consistently accurate predictions for 0-shear viscosity across diverse formulations. Simcenter Culgi 2411 solves this with a seamless workflow that combines state-of-the-art methodologies, including the Helfand-Einstein equation, to predict complex fluid viscosities reliably. By leveraging this enhancement, you can now screen multiple fluid formulations of moderately sized molecules overnight, enabling you to make faster and more informed decisions when renewing your product portfolio. Ultimately, this feature allows you to anticipate viscosity-related challenges with greater accuracy and confidence.
Go faster
10 times faster Automated Fragmentation setup
Fragmenting large molecules is a critical initial step in preparing coarse-grained models, yet it is often time-consuming, with large molecules requiring hours to process. With Simcenter Culgi 2411, the fragmentation algorithm has been optimized, cutting preparation time by up to tenfold. This speed enhancement means you can set up complex systems much more efficiently, allowing you to focus on other critical aspects of your project. By dramatically reducing fragmentation time, this release empowers you to achieve quicker and more reliable coarse-grained simulations.
From the Atom to the bead in one click
For coarse-grained simulations, parameterizing molecules efficiently and accurately is crucial. Simcenter Culgi 2411 now offers full integration of both classic and proprietary parameterization types within a unified workflow. With this release, you can parameterize your systems with a single click, whether through a Softcore Automated Parameterization workflow or script-level commands. This enhanced integration enables you to streamline system preparation, ensuring that each parameterization is executed according to recommended practices, saving time and improving consistency in setup.
Improved precision for any Computational Chemistry simulation
In computational chemistry, where values are computed as averages over simulation times, identifying deviations quickly is essential for maintaining simulation accuracy. Simcenter Culgi 2411 includes automated standard error reporting for commonly computed scalar values, using a block averaging method. This feature provides you with a quick way to spot potential deviations and understand your simulation setup more deeply. With this precision boost, you can ensure that your simulations remain reliable and representative of real-world conditions.
Stay integrated
Increased accessibility on Linux
Simcenter Culgi’s user base has often requested Linux compatibility to enable usage across a broader range of operating systems. Simcenter Culgi 2411 now offers graphical support for Red Hat versions 8 and 9, along with compatible distributions. This new accessibility on Linux allows more users to engage with the software on their preferred OS, promoting wider adoption and increasing flexibility in deployment. By providing broader OS support, this release strengthens user integration and enhances usability across various computing environments.
These are just a few highlights of Simcenter Culgi 2411. Those features will enable you to design better products faster than ever, turning today’s engineering complexity into a competitive advantage.
