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Description

BIOVIA COSMOtherm represents a sophisticated implementation of COSMO-RS that merges principles of quantum chemistry with thermodynamics to forecast the thermodynamic characteristics of liquid substances. It computes the chemical potential of molecules in both pure and mixed liquids at varying temperatures, thus allowing for the estimation of various properties including solubility, partition coefficients, vapor pressures, and phase diagrams. In contrast to other approaches, COSMOtherm utilizes thermodynamically consistent equations to derive properties as a function of concentration and temperature, which enhances its accuracy. This tool is capable of predicting the solubility of liquids, solids, and gases, as well as providing values for activity coefficients, two-phase partitioning such as LogP, phase behavior, vapor pressures, free energy of solvation, pKa, energy of transfer to liquid-liquid interfaces, micellar and membrane partitioning, and interfacial tension. Additionally, COSMOtherm is equipped with a user-friendly graphical interface alongside a command-line version, facilitating smooth integration into pre-existing workflows, making it a versatile choice for researchers in the field. Its comprehensive capabilities make it a valuable asset for those seeking to understand complex liquid systems more thoroughly.

Description

ESPResSo, which stands for the Extensible Simulation Package for Research on Soft Matter, is a flexible and open-source simulation tool designed for executing and analyzing molecular dynamics and Monte Carlo simulations involving multiple particles. This package serves as a comprehensive resource for modeling a diverse range of soft matter systems, with a particular focus on coarse-grained atomistic or bead-spring models that find applications in fields such as physics, chemistry, molecular biology, and engineering processes. Users can leverage ESPResSo to simulate various phenomena, including polymers, liquid crystals, colloids, polyelectrolytes, ferrofluids, gels, biological systems, DNA structures, lipid membranes, bacterial movements, and even super-capacitors. By employing coarse-grained models, where clusters of atoms or molecules are simplified into single beads, researchers can explore significantly larger time and length scales that would be unfeasible with purely atomistic approaches. Furthermore, ESPResSo enables the execution of classical molecular dynamics simulations across multiple statistical ensembles, enhancing its versatility in scientific research. This capability allows scientists to tackle complex problems in soft matter physics more efficiently and effectively.

API Access

Has API

API Access

Has API

Screenshots View All

Screenshots View All

Integrations

Python

Integrations

Python

Pricing Details

No price information available.
Free Trial
Free Version

Pricing Details

Free
Free Trial
Free Version

Deployment

Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook

Deployment

Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook

Customer Support

Business Hours
Live Rep (24/7)
Online Support

Customer Support

Business Hours
Live Rep (24/7)
Online Support

Types of Training

Training Docs
Webinars
Live Training (Online)
In Person

Types of Training

Training Docs
Webinars
Live Training (Online)
In Person

Vendor Details

Company Name

Dassault Systèmes

Founded

1981

Country

France

Website

www.3ds.com/products/biovia/cosmo-rs/cosmotherm

Vendor Details

Company Name

ESPResSo

Country

United States

Website

espressomd.org/wordpress/

Product Features

Chemical

Certificates of Analysis
Chemical Process Simulation
Computer-Assisted Structure Elucidation (CASE)
ISO Management
Inventory Management
Particle Tracking
Reporting & Statistics
Samples Tracking
Traceability
Uncertainty Analysis

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