The Solvate Suite provides optimized strategies for initial simulation box configuration!

The user can configure several aspects of the simulation box through simple command lines, preparing the initial configuration in just a few seconds.

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The Solvate Suite provides diverse configuration strategies for fast equilibration!

The user can configure several aspects of the simulation execution through terminal, performing the entire theoretical experiment with a few command lines.

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The Solvate Suite provides diverse pre-configured options for simulation analysis!

The user can execute several analyses of the molecular simulation through simple command lines, including statistical and graphical analysis.

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The Solvate Suite provides multiscale approaches to treating microssolvation!

Combine different levels of theory in the treatment of solute and solvent molecules of the first solvation shell.

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1st Step

Create Initial Configuration

Configure several aspects of the simulation box through simple command lines in just a few seconds

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2nd Step

Execute Simulation

NVT Equilibration Low freq. dump
NPT Equilibration Low freq. dump
NPT Production Normal freq. dump

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3rd Step

Perform Result Analysis

Execute statistical and graphical analysis of the molecular simulation through simple command lines

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The Suite is Always Up To Date

The Solvate Suite is updated regularly, and the released version is also the Bleeding Edge of the entire suite.

Initial Configuration

Configure several aspects of the simulation box through simple command lines in just a few seconds.

Execute Simulation

Execute all kinds of simulation stages, from equilibration to production of the molecular dynamics.

Result Analysis

Execute statistical and graphical analysis of the molecular simulation through simple command lines.

Research Institutions

Suite Developers

Suite Modules

Published Articles

Why To Use This Suite?

Solvate Suite is a simple, fast, intuitive, and modular set of programs dedicated to treating all stages of the molecular simulation of liquid systems.

Resources

Multiple interfaces for various computational tools, all through a single intuitive command line tool, which allows you to speed up various stages of computational processing.
Varieties of features for simulation preparation and execution, analysis of intermediate results, selection of microsolvation clusters and calculation of average properties..
Diverse possibilities for adjusting calculation settings, making simple the process of adjusting between predictive power and computational cost.

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