QMCF2

QMCF2 is a molecular-simulation package for molecular dynamics, Monte Carlo, geometry optimization, molecular mechanics, and combined quantum-mechanical/molecular-mechanical calculations.

The source includes force-field, electrostatics, constraints, thermostats, pressure control, water models, QMCF/QM-MM, external-QM interfaces, conversion tools, and analysis utilities. Interfaces are available for xTB, DFTB+, Gaussian, Turbomole, CRYSTAL, and ASE-based workflows. External programs must be installed separately.

Installation: open the Code tab and download or clone the complete repository. On Linux, open a terminal in `qmcf2_installer` and run:

`python3 qmcf2_installer.py3`

Review the detected compilers, libraries, paths, and warnings, then start the build. The manual is located at `qmcf2_html/qmcf2_doc/manual/qmcf2_manual.pdf`.

QMCF2 is research software under active development. Validate calculations on small reference systems before production use. Licensed under GPL3.

Project Samples

Project Activity

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

Follow QMCF2

QMCF2 Web Site

Other Useful Business Software

$300 Free Credits to Build on Google Cloud

New customers can spin up VMs, build with AI, and query data at no cost.

Put your $300 in credit toward real workloads, then keep building with free monthly usage for 20+ products. No commitment and no charge until you upgrade.

Start Free

Rate This Project

User Reviews

Be the first to post a review of QMCF2!

Additional Project Details

Operating Systems

Linux, Mac, Windows

Programming Language

C++, Python

Related Categories

Python Simulation Software, Python Chemistry Software, Python Molecular Mechanics Software, C++ Simulation Software, C++ Chemistry Software, C++ Molecular Mechanics Software

Registered

2016-06-22

Similar Business Software

Innoslate

SPEC Innovations’ flagship model-based systems engineering solution can help your team reduce time-to-market, cost, and risk on even some of the most complex systems. This cloud or on-premise application uses a modern web browser, with an intuitive graphical user interface. Innoslate’s full...

See 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
Azore CFD

AzoreCFD has been a trusted, cutting-edge software tool since 2007. Azore focuses on analysis, design, engineering, and on obtaining precise, and quick results. Customers use Azore for applications that include: industrial flows, aerodynamics, thermal mixing, conjugate heat transfer, gas species...

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
QBench

Labs deserve more than just another LIMS. They need a complete operating system for modern laboratory operations. QBench delivers exactly that – transforming how labs handle everything from order placement to sample processing to automated reporting. Think of QBench as your lab's operating...

See Software
ESPResSo

ESPResSo, the Extensible Simulation Package for Research on Soft Matter, is a highly versatile open source simulation package for performing and analyzing scientific molecular dynamics and Monte Carlo many-particle simulations. It is designed as a universal tool for simulating a variety of soft...

See Software