FFParam v1.0.0
FFParam is a Standalone python package for CHARMM force field parametrization including both the additive `CGenFF/CHARMM36` and Drude polarizable force fields. To assist in the parametrization process, the program is provided with a graphical user interface (GUI) and it is cross-platform. FFParam shields the user from labor-intensive manual work and shifts the focus towards the improvement and the quality of parameters.
ffparam.umaryland.edu |
DAMQT 2.0
DAMQT 2.0 is a new version of the DAMQT package for the fast computation and analysis of electron density, density deformations, electrostatic-potential, electric-field, and Hellmann–Feynman forces in the molecules. Concepts like lone-pairs, isosurfaces of electrostatic potential and zero-flux surfaces in the molecules can be easily quantified and visualized using DAMQT. MPI versions of the most computational demanding modules are now included in the package for parallel computation. The Graphical User Interface has been also enhanced, with new features including a 2D plotter and significant improvements in the 3D viewer.
https://data.mendeley.com/datasets/7mwfftd2x4/2 |
DAMQT 3.2.0A new version of the DAMQT package specially developed for large systems. The method of Electrostatics for Intermolecular Complexation has been added to the package to serve as an auxiliary tool for cluster geometry optimization.
The graphical has been entirely redesigned, using new OpenGL libraries (versions 3.3 or higher) for 3D display. Several 2D plotters and 3D viewers can be launched now in the same session and more than one molecule can be loaded in the same 3D window. https://github.com/chemtopotools/DAMQT.git |
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