Atomic Global Minimum Locator download

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

Features

Performs searches for global minimum chemical structures using external quantum chemistry programs
Flexible initialization of random chemical structures
Advanced search algorithms including simulated annealing, basin hopping, particle swarm optimization, and a simple genetic algorithm
MPI capabilities allow the program to run on any number of Linux nodes
Incomplete runs can be easily restarted
Can also perform transition state searches
Support for ADF, GAMESS, GAMESS-UK, Firefly, Gaussian, Jaguar, Molpro, and ORCA

Project Activity

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

Follow Atomic Global Minimum Locator

Atomic Global Minimum Locator Web Site

Other Useful Business Software

Stop vibe-debugging.

Plug Claude into your app's actual errors.

AppSignal's MCP server hands Claude, Cursor, or Zed your real errors, traces, and the deploy that shipped them. AI writes the fix; you review the diff.

Free 30 days.

Rate This Project

User Reviews

Be the first to post a review of Atomic Global Minimum Locator!

Additional Project Details

Operating Systems

Linux

Languages

English

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

C++

Database Environment

XML-based

Related Categories

C++ Molecular Science Software, C++ Chemistry Software, C++ Physics Software

Registered

2010-09-06

Similar Business Software

SDS Manager

SDS Manager is a leading provider of Safety Data Sheet (SDS) management systems, offering one of the largest SDS databases with over 14 million documents available in 25 languages. With SDS Manager, employees can easily access Safety Data Sheets directly from their mobile devices by scanning...

See Software
QBench

The modern, flexible, easy-to-use LIMS. QBench enables our customers to get a LIMS up and running faster. Automate your entire lab with our developer-friendly API, Inventory Management, Customer Portal, Billing, and Quality Management System modules. QBench is a cloud-based Laboratory...

See Software
Lockbox LIMS

A sample tracking, test result capture, and inventory management cloud LIMS for life science research, biotech/NGS, and industrial QC labs. Includes regulatory support for CLIA, HIPAA, Part 11, and ISO 17025. Nothing is more critical to a lab’s success than the quality, security, and...

See Software
HSI Donesafe

HSI Donesafe is a no-code, cloud-based EHS software that simplifies safety, compliance, and risk management, transforming complex processes into user-friendly workflows. Trusted by industries worldwide, Donesafe allows organizations to track, manage, and report on essential EHS functions from...

See Software
SAP S/4HANA Cloud Public Edition

SAP Cloud ERP is the premier ERP solution for growth-focused organizations. Seamlessly integrating AI, and predictive analytics, it empowers businesses to digitally transform and streamline processes end to end. Leveraging built-in industry best practices, SAP Cloud ERP accelerates...

See Software
RegDesk

RegDesk is a Regulatory Information Management System (RIMS) that helps medical device companies manage global regulatory submissions, product registrations, and compliance in one centralized platform. It streamlines regulatory workflows, organizes regulatory data, and provides global regulatory...

See Software