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.

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License

GNU General Public License version 3.0 (GPLv3)

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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

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