Features

CULGI software is one of the very few packages available in the world that includes all relevant aspects of computational chemistry. It ranges from quantum to molecular and coarse-grained modeling, to informatics and thermodynamics.

A unique and compelling feature of CULGI software is the concept of scripted workflows. Workflows can be edited through either our proprietary graphical scripting editor or Python scripting.

In a typical application, a tailored script is made by either the client or us in a service contract.

Scripting is the key to success, in modeling a wide variety of systems.

If you would like to know more about our features, please click on one of the links below, and read further.

Quantum chemistry

With the Culgi software package you have the capability to run quantum mechanical calculations on single molecules, crystal structures and condensed phase systems using the most popular density functionals. In addition a range of semi-empirical methods, such as AM1, are available.

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Molecular Dynamics

A complete molecular dynamics suite is available, including all the commonly used force fields and ensembles

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Mapping

The Culgi software has a unique set of proprietary mapping & fragmentation techniques available to automatically map from coarse-grained to atomistic models and vice versa

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Coarse-grained Simulations

In Culgi you will find all the commonly used coarse-grained simulation engines, from coarse-grained Molecular Dynamics to Dissipative Particle Dynamics and a unique hybrid particle-field  method

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Chemical Informatics

Culgi is packaged with its own molecular database comprising over 11000 pre-computed molecular structures and related thermodynamic properties. In addition a range of QSAR/QSPR descriptors and regression calculators are available

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Engineering Thermodynamics

Culgi has it own implementation of COSMO-RS to predict thermodynamic properties of liquids. In addition group-contribution methods such as UNIFAC are available

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Mesoscopic Modeling

Culgi has a unique implementation to run mesoscopic simulations allowing to study pH effects, weak acids, dielectric effects, colloidal systems, reactive modeling and much more

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Unity in Diversity

Culgi has its own completely integrated, graphical programming environment, to generate arbitrarily complex scripts to tackle industrial relevant cases

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