This is the Windows app named QMCF2 whose latest release can be downloaded as testset_07_2_mc_nacl.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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QMCF2
DESCRIPTION
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.
Programming Language
C++, Python
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/qmcf2/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
