Welcome to AutoSolvate’s documentation!

Automated workflow to solvate molecules and run QM/MM trajectories

Description

Note

You are reading documentation for the current development version of AutoSolvate, built from Git revision b8de0da. Some documented features may not be available in the latest release.

This open-source package enables automated initial structure generation for explicitly solvated systems. This includes input file preparation. Additionally automated QM/MM trajectory generation and microsolvated cluster extraction is supported for the explicitly solvated systems. These features empower the user to rapidly generate large computational data sets.

AutoSolvate provides six complementary interfaces that support different user communities and workflows. These interfaces fall into three categories:

Local Interfaces

JSON input interface – the recommended interface for constructing complex systems, including organometallic compounds, mixed-solvent systems, and high-throughput workflows.
Interactive CLI – guides users through the setup process with an interactive question-and-answer interface.
Legacy command-line interface (CLI) – maintains compatibility with AutoSolvate 1.0 command-line workflows.
Legacy GUI – preserves the complete graphical interface from AutoSolvate 1.0 for backward compatibility and existing workflows.

AI Interface

MCP interface – enables large language model (LLM) agents to interact with AutoSolvate through the Model Context Protocol (MCP).

Cloud Interface

AutoSolvateWeb – a cloud-based, chatbot-assisted platform that enables users to build solvated systems through natural-language conversations without local software installation.

Quickstart

To start using AutoSolvate, you may read the Installation page.
To run simple jobs with a single organic molecule as the solute species and a single solvent species, you may start with the following options:
##. To use the command line interface (CLI), you may read the Tutorial. ##. To use the graphical user interface (GUI), you may read the GUI Tutorial (Legacy).
To generate solvated organometallic compounds, you may read the Tutorial for Force Field Generation of Organometallic Compounds.
To generate solvated metal ions, you may read Example 4: Ion in Water.
To build a mixed solvent system, you may read the Tutorial for AutoSolvate Multicomponent.
To use the AutoSolvateWeb, you may read the Chatbot/AutoSolvateWeb Tutorial and AutoSolvateWeb Job Parameters.
To use AutoSolvate as an MCP for AI workflows, you may read the MCP Setup
To import AutoSolvate as a Python API, you may refer to the API Documentation.

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